Abstract

A comparative first-principles study of possible bismuth-related centers in TlCl and CsI crystals is performed and the results of computer modeling are compared with the experimental data. The calculated spectral properties of the bismuth centers suggest that the IR luminescence in TlCl:Bi is most likely caused by Bi+VCl centers (Bi+ ion in thallium site and a negatively charged chlorine vacancy in the nearest anion site). On the contrary, Bi+ substitutional ions and Bi2+ dimers are most likely responsible for the IR luminescence in CsI:Bi.

© 2013 OSA

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2013

2012

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

2011

D. Koller, F. Tran, and P. Blaha, “Merits and limits of the modified Becke-Johnson exchange potential,” Phys. Rev. B83(19), 195134 (2011).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
[CrossRef] [PubMed]

M. Peng, G. Dong, L. Wondraczek, L. Zhang, N. Zhang, and J. Qiu, “Discussion on the origin of NIR emission from Bi-doped materials,” J. Non-Cryst. Solids357, 2241–2245 (2011).
[CrossRef]

2010

E. M. Dianov, “On the nature of near-IR emitting Bi centres in glass,” Quant. Electronics40(4), 283–285 (2010).
[CrossRef]

2009

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

F. Tran and P. Blaha, “Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential,” Phys. Rev. Lett.102(22), 226401 (2009).
[CrossRef] [PubMed]

E. M. Dianov, “Bi-doped glass optical fibers: Is it a new breakthrough in laser materials?” J. Non-Cryst. Solids355, 1861–1864 (2009).
[CrossRef]

J. Ruan, L. Su, J. Qiu, D. Chen, and J. Xu, “Bi-doped BaF2 crystal for broadband near-infrared light source,” Opt. Express17(7), 5163–5169 (2009).
[CrossRef] [PubMed]

2006

A. D. Becke and E. R. Johnson, “A simple effective potential for exchange,” J. Chem. Phys.124(22), 221101 (2006).
[CrossRef] [PubMed]

2003

Y. Fujimoto and M. Nakatsuka, “Optical amplification in bismuth-doped silica glass,” Appl. Phys. Lett.82(19), 3325–3326 (2003).
[CrossRef]

2001

Y. Fujimoto and M. Nakatsuka, “Infrared luminescence from bismuth-doped silica glass,” Japan. J. Appl. Phys.40(3), L279–L281 (2001).
[CrossRef]

1996

J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett.77(18), 3865–3868 (1996).
[CrossRef] [PubMed]

1992

J. P. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy,” Phys. Rev. B45(23), 13244–13249 (1992).
[CrossRef]

1990

D. M. Ceperley and B. I. Alder, “Ground state of the electron gas by a stochastic method,” Phys. Rev. Lett.45(7), 566–569 (1990).
[CrossRef]

1989

M. Fockele, F. Lohse, J.-M. Spaeth, and R. H. Bartram, “Identification and optical properties of axial lead centres in alkaline-earth fluorides,” J. Phys.: Condens. Matter1(1), 13–26 (1989).
[CrossRef]

1983

L. F. Mollenauer, N. D. Vieira, and L. Szeto, “Optical properties of the Tl0 (1) center in KCl,” Phys. Rev. B27(9), 5332–5346 (1983).
[CrossRef]

1975

O. K. Andersen, “Linear methods in band theory,” Phys. Rev. B12(8), 3060–3083 (1975).
[CrossRef]

1973

M. J. Weber and R. R. Monchamp, “Luminescence of Bi4Ge3012: Spectral and decay properties,” J. Appl. Phys.44(12), 5495–5499 (1973).
[CrossRef]

1968

G. Blasse and A. Bril, “Investigations on Bi3+ activated phosphors,” J. Chem. Phys.48(1), 217–222 (1968).
[CrossRef]

Alder, B. I.

D. M. Ceperley and B. I. Alder, “Ground state of the electron gas by a stochastic method,” Phys. Rev. Lett.45(7), 566–569 (1990).
[CrossRef]

Andersen, O. K.

O. K. Andersen, “Linear methods in band theory,” Phys. Rev. B12(8), 3060–3083 (1975).
[CrossRef]

Baroni, S.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Bartram, R. H.

M. Fockele, F. Lohse, J.-M. Spaeth, and R. H. Bartram, “Identification and optical properties of axial lead centres in alkaline-earth fluorides,” J. Phys.: Condens. Matter1(1), 13–26 (1989).
[CrossRef]

Becke, A. D.

A. D. Becke and E. R. Johnson, “A simple effective potential for exchange,” J. Chem. Phys.124(22), 221101 (2006).
[CrossRef] [PubMed]

Blaha, P.

D. Koller, F. Tran, and P. Blaha, “Merits and limits of the modified Becke-Johnson exchange potential,” Phys. Rev. B83(19), 195134 (2011).
[CrossRef]

F. Tran and P. Blaha, “Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential,” Phys. Rev. Lett.102(22), 226401 (2009).
[CrossRef] [PubMed]

Blasse, G.

G. Blasse and A. Bril, “Investigations on Bi3+ activated phosphors,” J. Chem. Phys.48(1), 217–222 (1968).
[CrossRef]

Bonini, N.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Bril, A.

G. Blasse and A. Bril, “Investigations on Bi3+ activated phosphors,” J. Chem. Phys.48(1), 217–222 (1968).
[CrossRef]

Burke, K.

J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett.77(18), 3865–3868 (1996).
[CrossRef] [PubMed]

Calandra, M.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Car, R.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Cavazzoni, C.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Ceperley, D. M.

D. M. Ceperley and B. I. Alder, “Ground state of the electron gas by a stochastic method,” Phys. Rev. Lett.45(7), 566–569 (1990).
[CrossRef]

Ceresoli, D.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Chen, D.

Chiarotti, G. L.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Cococcioni, M.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Dabo, I.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Dal Corso, A.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

de Gironcoli, S.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Dianov, E. M.

V. G. Plotnichenko, V. O. Sokolov, D. V. Philippovskiy, I. S. Lisitsky, M. S. Kouznetsov, K. S. Zaramenskikh, and E. M. Dianov, “Near-infrared luminescence in TlCl:Bi crystal,” Opt. Lett.38(3), 362–364 (2013).
[CrossRef] [PubMed]

E. M. Dianov, “On the nature of near-IR emitting Bi centres in glass,” Quant. Electronics40(4), 283–285 (2010).
[CrossRef]

E. M. Dianov, “Bi-doped glass optical fibers: Is it a new breakthrough in laser materials?” J. Non-Cryst. Solids355, 1861–1864 (2009).
[CrossRef]

Dong, G.

M. Peng, G. Dong, L. Wondraczek, L. Zhang, N. Zhang, and J. Qiu, “Discussion on the origin of NIR emission from Bi-doped materials,” J. Non-Cryst. Solids357, 2241–2245 (2011).
[CrossRef]

Ernzerhof, M.

J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett.77(18), 3865–3868 (1996).
[CrossRef] [PubMed]

Fabris, S.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Fan, X.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

Fockele, M.

M. Fockele, F. Lohse, J.-M. Spaeth, and R. H. Bartram, “Identification and optical properties of axial lead centres in alkaline-earth fluorides,” J. Phys.: Condens. Matter1(1), 13–26 (1989).
[CrossRef]

Fratesi, G.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Fujimoto, Y.

Y. Fujimoto and M. Nakatsuka, “Optical amplification in bismuth-doped silica glass,” Appl. Phys. Lett.82(19), 3325–3326 (2003).
[CrossRef]

Y. Fujimoto and M. Nakatsuka, “Infrared luminescence from bismuth-doped silica glass,” Japan. J. Appl. Phys.40(3), L279–L281 (2001).
[CrossRef]

Gebauer, R.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Gerstmann, U.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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D. Koller, F. Tran, and P. Blaha, “Merits and limits of the modified Becke-Johnson exchange potential,” Phys. Rev. B83(19), 195134 (2011).
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Lazzeri, M.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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Li, H.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
[CrossRef] [PubMed]

Lisiecki, R.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
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L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
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Lisitsky, I. S.

Lohse, F.

M. Fockele, F. Lohse, J.-M. Spaeth, and R. H. Bartram, “Identification and optical properties of axial lead centres in alkaline-earth fluorides,” J. Phys.: Condens. Matter1(1), 13–26 (1989).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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Mollenauer, L. F.

L. F. Mollenauer, N. D. Vieira, and L. Szeto, “Optical properties of the Tl0 (1) center in KCl,” Phys. Rev. B27(9), 5332–5346 (1983).
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Monchamp, R. R.

M. J. Weber and R. R. Monchamp, “Luminescence of Bi4Ge3012: Spectral and decay properties,” J. Appl. Phys.44(12), 5495–5499 (1973).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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Paulatto, L.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
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Peng, M.

M. Peng, G. Dong, L. Wondraczek, L. Zhang, N. Zhang, and J. Qiu, “Discussion on the origin of NIR emission from Bi-doped materials,” J. Non-Cryst. Solids357, 2241–2245 (2011).
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J. P. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy,” Phys. Rev. B45(23), 13244–13249 (1992).
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Philippovskiy, D. V.

Plotnichenko, V. G.

Qiu, J.

M. Peng, G. Dong, L. Wondraczek, L. Zhang, N. Zhang, and J. Qiu, “Discussion on the origin of NIR emission from Bi-doped materials,” J. Non-Cryst. Solids357, 2241–2245 (2011).
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J. Ruan, L. Su, J. Qiu, D. Chen, and J. Xu, “Bi-doped BaF2 crystal for broadband near-infrared light source,” Opt. Express17(7), 5163–5169 (2009).
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Ren, G.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
[CrossRef] [PubMed]

Ruan, J.

Ryba-Romanowski, W.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
[CrossRef] [PubMed]

Sbraccia, C.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Sclauzero, G.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Seitsonen, A. P.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Smogunov, A.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Sokolov, V. O.

Solarz, P.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
[CrossRef] [PubMed]

Spaeth, J.-M.

M. Fockele, F. Lohse, J.-M. Spaeth, and R. H. Bartram, “Identification and optical properties of axial lead centres in alkaline-earth fluorides,” J. Phys.: Condens. Matter1(1), 13–26 (1989).
[CrossRef]

Su, L.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
[CrossRef] [PubMed]

J. Ruan, L. Su, J. Qiu, D. Chen, and J. Xu, “Bi-doped BaF2 crystal for broadband near-infrared light source,” Opt. Express17(7), 5163–5169 (2009).
[CrossRef] [PubMed]

Szeto, L.

L. F. Mollenauer, N. D. Vieira, and L. Szeto, “Optical properties of the Tl0 (1) center in KCl,” Phys. Rev. B27(9), 5332–5346 (1983).
[CrossRef]

Tang, H.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

Tran, F.

D. Koller, F. Tran, and P. Blaha, “Merits and limits of the modified Becke-Johnson exchange potential,” Phys. Rev. B83(19), 195134 (2011).
[CrossRef]

F. Tran and P. Blaha, “Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential,” Phys. Rev. Lett.102(22), 226401 (2009).
[CrossRef] [PubMed]

Umari, P.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Vieira, N. D.

L. F. Mollenauer, N. D. Vieira, and L. Szeto, “Optical properties of the Tl0 (1) center in KCl,” Phys. Rev. B27(9), 5332–5346 (1983).
[CrossRef]

Wang, Y.

J. P. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy,” Phys. Rev. B45(23), 13244–13249 (1992).
[CrossRef]

Weber, M. J.

M. J. Weber and R. R. Monchamp, “Luminescence of Bi4Ge3012: Spectral and decay properties,” J. Appl. Phys.44(12), 5495–5499 (1973).
[CrossRef]

Wentzcovitch, R. M.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter21(39), 395502 (2009).
[CrossRef]

Wondraczek, L.

M. Peng, G. Dong, L. Wondraczek, L. Zhang, N. Zhang, and J. Qiu, “Discussion on the origin of NIR emission from Bi-doped materials,” J. Non-Cryst. Solids357, 2241–2245 (2011).
[CrossRef]

Xu, J.

L. Su, H. Zhao, H. Li, L. Zheng, X. Fan, X. Jiang, H. Tang, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared photoluminescence spectra in Bi-doped CsI crystal: evidence for Bi-valence conversions and Bi ion aggregation,” Opt. Materials Express2(6), 757–764 (2012).
[CrossRef]

L. Su, H. Zhao, H. Li, L. Zheng, G. Ren, J. Xu, W. Ryba-Romanowski, R. Lisiecki, and P. Solarz, “Near-infrared ultrabroadband luminescence spectra properties of subvalent bismuth in CsI halide crystals,” Opt. Lett.36(23), 4551–4553 (2011).
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Figures (4)

Fig. 1
Fig. 1

Difference of calculated electron localization functions of Bi+ substitutional center in TlCl:Bi (a) and CsI:Bi (b) crystals from those of perfect TlCl and CsI crystals in the (111) plane. Electron density excess and deficient areas are shown by red and blue, respectively.

Fig. 2
Fig. 2

Calculated level and transition schemes of bismuth-related centers: (a) Bi+ substitutional center in TlCl:Bi, (b) Bi 2 + substitutional center in CsI:Bi, (c) Bi+ dimer center in TlCl:Bi, (d) Bi 2 + dimer center in CsI:Bi, (e) Bi + V Cl center in TlCl:Bi, (f) Bi 0 V I 0 center in CsI:Bi. Level energies are given in 103 cm−1, transition wavelengths in μm.

Fig. 3
Fig. 3

Difference of calculated electron localization functions of the Bi 2 + dimer center in TlCl:Bi (a) and CsI:Bi (b) crystals from those of the perfect TlCl and CsI crystals in the (101) plane. Electron density excess and deficient areas are shown by red and blue, respectively.

Fig. 4
Fig. 4

Difference of calculated electron localization functions of (a) Bi + V Cl center in TlCl:Bi crystal and (b) Bi 0 V I 0 center in CsI:Bi crystal from those of perfect TlCl and CsI crystals in the (111) plane. Electron density excess and deficient areas are shown by red and blue, respectively.

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