Abstract

Based on the first-principle method of density functional theory (DFT), the parameters of the CeV (general term for Ce-related defects) color center of diamonds are optimized and calculated using Vienna Ab-initio Simulation package software in this study. The structure of the diamond CeV2 color center is the most stable when the Ce atom is located at the substitution site with the presence of two vacancies nearby. The electronic structure of the diamond CeV2 color center is calculated on the basis of this stable structure, and the charge transfer between Ce and C atoms is determined. The energy band structure and the density of states verify that the impurity states in the band are mainly composed of the 5d and 4f orbitals of Ce atoms. The ground state of the color center of the diamond CeV2 is located in the 4f orbit, and the excited state is in the 5d orbit. The zero phonon line of the color center of the diamond CeV2 is predicted to be 2.528 eV, and the corresponding fluorescence wavelength is 490.82 nm. This can provide a theoretical basis for preparing the diamond CeV color center for subsequent experiments.

© 2020 Optical Society of America under the terms of the OSA Open Access Publishing Agreement

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2017 (2)

V. S. Sedov, S. V. Kuznetsov, V. G. Ralchenko, M. N. Mayakova, V. S. Krivobok, and S. S. Savin, “Diamond-EuF 3 nanocomposites with bright orange photoluminescence,” Diamond Relat. Mater. 72, 47–52 (2017).
[Crossref]

J. Cajzl, P. Nekvindová, A. Macková, P. Malinsky, D. Sedmidubsky, and H. Michal, “Erbium ion implantation into diamond - measurement and modelling of the crystal structure,” Phys. Chem. Chem. Phys. 19(8), 6233–6245 (2017).
[Crossref]

2015 (2)

K. Xia, R. Kolesov, Y. Wang, P. Siyushev, R. Reuter, and T. Kornher, “All-Optical Preparation of Coherent Dark States of a Single Rare Earth Ion Spin in a Crystal,” Phys. Rev. Lett. 115(9), 093602 (2015).
[Crossref]

A. Wittlin, H. Przybylińska, M. Berkowski, A. Kamińska, P. Nowakowski, and P. Sybilski, “Ambient and high pressure spectroscopy of Ce3+ doped yttrium gallium garnet,” Opt. Mater. Express 5(8), 1868 (2015).
[Crossref]

2014 (5)

A. Magyar, W. Hu, T. Shanley, M. E. Flatté, E. Hu, and I. Aharonovich, “Synthesis of luminescent europium defects in diamond,” Nat. Commun. 5(1), 3523 (2014).
[Crossref]

P. Siyushev, K. Xia, R. Reuter, M. Jamali, N. Zhao, and N. Yang, “Coherent properties of single rare-earth spin qubits,” Nat. Commun. 5(1), 3895 (2014).
[Crossref]

I. I. Vlasov, A. A. Shiryaev, T. Rendler, S. Steinert, S. Y. Lee, and D. Antonov, “Molecular-sized fluorescent nanodiamonds,” Nat. Nanotechnol. 9(1), 54–58 (2014).
[Crossref]

L. J. Rogers, K. D. Jahnke, M. W. Doherty, A. Dietrich, L. P. Mcguinness, and C. Müller, “Electronic structure of the negatively charged silicon-vacancy center in diamond,” Phys. Rev. B 89(23), 235101 (2014).
[Crossref]

C. Hepp, T. Müller, V. Waselowski, J. N. Becker, B. Pingault, and H. Sternschulte, “Electronic Structure of the Silicon Vacancy Color Center in Diamond,” Phys. Rev. Lett. 112(3), 036405 (2014).
[Crossref]

2013 (3)

E. Neu, C. Hepp, and M. Hauschild, “Low-temperature investigations of single silicon vacancy colour centres in diamond,” New J. Phys. 15(4), 043005 (2013).
[Crossref]

P. Siyushev, H. Pinto, M. Voeroes, A. Gali, F. Jelezko, and J. Wrachtrup, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Phys. Rev. Lett. 110(16), 167402 (2013).
[Crossref]

R. Kolesov, K. Xia, R. Reuter, M. Jamali, R. Stohr, and T. Inal, “Mapping Spin Coherence of a Single Rare-Earth Ion in a Crystal onto a Single Photon Polarization State,” Phys. Rev. Lett. 111(12), 120502 (2013).
[Crossref]

2012 (2)

A. Sipahigil, M. L. Goldman, E. Togan, Y. Chu, and M. D. Lukin, “Quantum Interference of Single Photons from Remote Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(14), 143601 (2012).
[Crossref]

V. M. Acosta, C. Santori, A. Faraon, Z. Huang, K. M. C. Fu, and A. Stacey, “Dynamic Stabilization of the Optical Resonances of Single Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(20), 206401 (2012).
[Crossref]

2011 (4)

L. Robledo, L. Childress, H. Bernien, B. Hensen, P. F. A. Alkemade, and R. Hanson, “High-fidelity projective read-out of a solid-state spin quantum register,” Nature 477(7366), 574–578 (2011).
[Crossref]

U. F. S. D’Haenensjohansson, A. M. Edmonds, B. L. Green, M. E. Newton, G. Davies, and P. M. Martineau, “Optical properties of the neutral silicon split-vacancy center in diamond,” Phys. Rev. B 84(24), 245208 (2011).
[Crossref]

T. Schroder, F. Gadeke, M. J. Banholzer, and O. Benson, “Ultrabright and efficient single-photon generation based on nitrogen-vacancy centres in nanodiamonds on a solid immersion lens,” New J. Phys. 13(5), 055017 (2011).
[Crossref]

C. Clausen, I. Usmani, F. Bussières, N. Sangouard, M. Afzelius, and H. De Riedmatten, “Quantum storage of photonic entanglement in a crystal,” Nature 469(7331), 508–511 (2011).
[Crossref]

2010 (2)

U. D’Haenens-Johansson, A. Edmonds, M. Newton, J. Goss, P. Briddon, and J. Baker, “EPR of a defect in CVD diamond involving both silicon and hydrogen that shows preferential alignment,” Phys. Rev. B: Condens. Matter Mater. Phys. 82(15), 155205 (2010).
[Crossref]

L. Rondin, G. Dantelle, A. Slablab, F. Grosshans, F. Treussart, and P. Bergonzo, “Surface-induced charge state conversion of nitrogen-vacancy defects in nanodiamonds,” Phys. Rev. B 82(11), 115449 (2010).
[Crossref]

2009 (3)

A. I. Lvovsky, B. C. Sanders, and W. Tittel, “Optical quantum memory,” Nat. Photonics 3(12), 706–714 (2009).
[Crossref]

I. I. Vlasov, A. S. Barnard, V. G. Ralchenko, O. I. Lebedev, M. V. Kanzyuba, and A. V. Saveliev, “Nanodiamond Photoemitters Based on Strong Narrow-Band Luminescence from Silicon-Vacancy Defects,” Adv. Mater. 21(7), 808–812 (2009).
[Crossref]

P. Siyushev, V. Jacques, and I. Aharonovich, “Low-temperature optical characterization of a near-infrared single-photon emitter in nanodiamonds,” New J. Phys. 11(11), 113029 (2009).
[Crossref]

2008 (3)

H. De Riedmatten, M. Afzelius, M. U. Staudt, C. Simon, and N. Gisin, “A solid-state light-matter interface at the single-photon level,” Nature 456(7223), 773–777 (2008).
[Crossref]

E. Wu, J. R. Rabeau, F. Treussart, H. Zeng, P. Grangier, and S. Prawer, “Nonclassical photon statistics in a single nickel-nitrogen diamond color center photoluminescence at room temperature,” J. Mod. Opt. 55(17), 2893–2901 (2008).
[Crossref]

F. M. Hossain, M. W. Doherty, H. F. Wilson, and L. C. L. Hollenberg, “Ab Initio Electronic and Optical Properties of the N–V− Center in Diamond,” Phys. Rev. Lett. 101(22), 226403 (2008).
[Crossref]

2007 (1)

E. Wu, J. R. Rabeau, G. Roger, F. Treussart, H. Zeng, and P. Grangier, “Room temperature triggered single-photon source in the near infrared,” New J. Phys. 9(12), 434 (2007).
[Crossref]

2006 (2)

E. Wu, V. Jacques, F. Treussart, H. Zeng, P. Grangier, and J. F. Roch, “Single-photon emission in the near infrared from diamond colour centre,” J. Lumin. 119-120, 19–23 (2006).
[Crossref]

E. Wu, V. Jacques, H. Zeng, P. Grangier, F. Treussart, and J. Roch, “Narrow-band single-photon emission in the near infrared for quantum key distribution,” Opt. Express 14(3), 1296 (2006).
[Crossref]

2005 (2)

Y. Jiang, J. B. Adams, and M. V. Schilfgaarde, “Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities,” J. Chem. Phys. 123(6), 064701 (2005).
[Crossref]

J. R. Rabeau, Y. L. Chin, S. Prawer, F. Jelezko, T. Gaebel, and J. Wrachtrup, “Fabrication of single nickel-nitrogen defects in diamond by chemical vapor deposition,” Appl. Phys. Lett. 86(13), 131926 (2005).
[Crossref]

2004 (3)

Y. Dumeige, F. Treussart, R. Alléaume, T. Gacoin, J. F. Roch, and P. Grangier, “Photo-induced creation of nitrogen-related color centers in diamond nanocrystals under femtosecond illumination,” J. Lumin. 109(2), 61–67 (2004).
[Crossref]

J. Heyd and G. E. Scuseria, “Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional,” J. Chem. Phys. 121(3), 1187–1192 (2004).
[Crossref]

V. D. Walle and G. Chris, “First-principles calculations for defects and impurities: Applications to III-nitrides,” J. Appl. Phys. 95(8), 3851–3879 (2004).
[Crossref]

2002 (1)

S. B. Zhang, “Foreword,” J. Phys.: Condens. Matter 14(24), 000 (2002).
[Crossref]

2000 (1)

M. A. Zaitsev, “Vibronic spectra of impurity-related optical centers in diamond,” Phys. Rev. B 61(19), 12909–12922 (2000).
[Crossref]

1998 (1)

N. Kodama, M. Yamaga, and B. Henderson, “Energy levels and symmetry of Ce3+ in fluoride and oxide crystals,” J. Appl. Phys. 84(10), 5820–5822 (1998).
[Crossref]

1997 (1)

A. Gruber, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Science 276(5321), 2012–2014 (1997).
[Crossref]

1979 (1)

R. J. Nemanich and S. A. Solin, “First- and second-order Raman scattering from finite-size crystals of graphite,” Phys. Rev. B 20(2), 392–401 (1979).
[Crossref]

Acosta, V. M.

V. M. Acosta, C. Santori, A. Faraon, Z. Huang, K. M. C. Fu, and A. Stacey, “Dynamic Stabilization of the Optical Resonances of Single Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(20), 206401 (2012).
[Crossref]

Adams, J. B.

Y. Jiang, J. B. Adams, and M. V. Schilfgaarde, “Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities,” J. Chem. Phys. 123(6), 064701 (2005).
[Crossref]

Afzelius, M.

C. Clausen, I. Usmani, F. Bussières, N. Sangouard, M. Afzelius, and H. De Riedmatten, “Quantum storage of photonic entanglement in a crystal,” Nature 469(7331), 508–511 (2011).
[Crossref]

H. De Riedmatten, M. Afzelius, M. U. Staudt, C. Simon, and N. Gisin, “A solid-state light-matter interface at the single-photon level,” Nature 456(7223), 773–777 (2008).
[Crossref]

Aharonovich, I.

A. Magyar, W. Hu, T. Shanley, M. E. Flatté, E. Hu, and I. Aharonovich, “Synthesis of luminescent europium defects in diamond,” Nat. Commun. 5(1), 3523 (2014).
[Crossref]

P. Siyushev, V. Jacques, and I. Aharonovich, “Low-temperature optical characterization of a near-infrared single-photon emitter in nanodiamonds,” New J. Phys. 11(11), 113029 (2009).
[Crossref]

Alkemade, P. F. A.

L. Robledo, L. Childress, H. Bernien, B. Hensen, P. F. A. Alkemade, and R. Hanson, “High-fidelity projective read-out of a solid-state spin quantum register,” Nature 477(7366), 574–578 (2011).
[Crossref]

Alléaume, R.

Y. Dumeige, F. Treussart, R. Alléaume, T. Gacoin, J. F. Roch, and P. Grangier, “Photo-induced creation of nitrogen-related color centers in diamond nanocrystals under femtosecond illumination,” J. Lumin. 109(2), 61–67 (2004).
[Crossref]

Antonov, D.

I. I. Vlasov, A. A. Shiryaev, T. Rendler, S. Steinert, S. Y. Lee, and D. Antonov, “Molecular-sized fluorescent nanodiamonds,” Nat. Nanotechnol. 9(1), 54–58 (2014).
[Crossref]

Baker, J.

U. D’Haenens-Johansson, A. Edmonds, M. Newton, J. Goss, P. Briddon, and J. Baker, “EPR of a defect in CVD diamond involving both silicon and hydrogen that shows preferential alignment,” Phys. Rev. B: Condens. Matter Mater. Phys. 82(15), 155205 (2010).
[Crossref]

Banholzer, M. J.

T. Schroder, F. Gadeke, M. J. Banholzer, and O. Benson, “Ultrabright and efficient single-photon generation based on nitrogen-vacancy centres in nanodiamonds on a solid immersion lens,” New J. Phys. 13(5), 055017 (2011).
[Crossref]

Barnard, A. S.

I. I. Vlasov, A. S. Barnard, V. G. Ralchenko, O. I. Lebedev, M. V. Kanzyuba, and A. V. Saveliev, “Nanodiamond Photoemitters Based on Strong Narrow-Band Luminescence from Silicon-Vacancy Defects,” Adv. Mater. 21(7), 808–812 (2009).
[Crossref]

Becker, J. N.

C. Hepp, T. Müller, V. Waselowski, J. N. Becker, B. Pingault, and H. Sternschulte, “Electronic Structure of the Silicon Vacancy Color Center in Diamond,” Phys. Rev. Lett. 112(3), 036405 (2014).
[Crossref]

Benson, O.

T. Schroder, F. Gadeke, M. J. Banholzer, and O. Benson, “Ultrabright and efficient single-photon generation based on nitrogen-vacancy centres in nanodiamonds on a solid immersion lens,” New J. Phys. 13(5), 055017 (2011).
[Crossref]

Bergonzo, P.

L. Rondin, G. Dantelle, A. Slablab, F. Grosshans, F. Treussart, and P. Bergonzo, “Surface-induced charge state conversion of nitrogen-vacancy defects in nanodiamonds,” Phys. Rev. B 82(11), 115449 (2010).
[Crossref]

Berkowski, M.

Bernien, H.

L. Robledo, L. Childress, H. Bernien, B. Hensen, P. F. A. Alkemade, and R. Hanson, “High-fidelity projective read-out of a solid-state spin quantum register,” Nature 477(7366), 574–578 (2011).
[Crossref]

Briddon, P.

U. D’Haenens-Johansson, A. Edmonds, M. Newton, J. Goss, P. Briddon, and J. Baker, “EPR of a defect in CVD diamond involving both silicon and hydrogen that shows preferential alignment,” Phys. Rev. B: Condens. Matter Mater. Phys. 82(15), 155205 (2010).
[Crossref]

Bussières, F.

C. Clausen, I. Usmani, F. Bussières, N. Sangouard, M. Afzelius, and H. De Riedmatten, “Quantum storage of photonic entanglement in a crystal,” Nature 469(7331), 508–511 (2011).
[Crossref]

Cajzl, J.

J. Cajzl, P. Nekvindová, A. Macková, P. Malinsky, D. Sedmidubsky, and H. Michal, “Erbium ion implantation into diamond - measurement and modelling of the crystal structure,” Phys. Chem. Chem. Phys. 19(8), 6233–6245 (2017).
[Crossref]

Childress, L.

L. Robledo, L. Childress, H. Bernien, B. Hensen, P. F. A. Alkemade, and R. Hanson, “High-fidelity projective read-out of a solid-state spin quantum register,” Nature 477(7366), 574–578 (2011).
[Crossref]

Chin, Y. L.

J. R. Rabeau, Y. L. Chin, S. Prawer, F. Jelezko, T. Gaebel, and J. Wrachtrup, “Fabrication of single nickel-nitrogen defects in diamond by chemical vapor deposition,” Appl. Phys. Lett. 86(13), 131926 (2005).
[Crossref]

Chris, G.

V. D. Walle and G. Chris, “First-principles calculations for defects and impurities: Applications to III-nitrides,” J. Appl. Phys. 95(8), 3851–3879 (2004).
[Crossref]

Chu, Y.

A. Sipahigil, M. L. Goldman, E. Togan, Y. Chu, and M. D. Lukin, “Quantum Interference of Single Photons from Remote Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(14), 143601 (2012).
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E. Wu, J. R. Rabeau, G. Roger, F. Treussart, H. Zeng, and P. Grangier, “Room temperature triggered single-photon source in the near infrared,” New J. Phys. 9(12), 434 (2007).
[Crossref]

Rogers, L. J.

L. J. Rogers, K. D. Jahnke, M. W. Doherty, A. Dietrich, L. P. Mcguinness, and C. Müller, “Electronic structure of the negatively charged silicon-vacancy center in diamond,” Phys. Rev. B 89(23), 235101 (2014).
[Crossref]

Rondin, L.

L. Rondin, G. Dantelle, A. Slablab, F. Grosshans, F. Treussart, and P. Bergonzo, “Surface-induced charge state conversion of nitrogen-vacancy defects in nanodiamonds,” Phys. Rev. B 82(11), 115449 (2010).
[Crossref]

Sanders, B. C.

A. I. Lvovsky, B. C. Sanders, and W. Tittel, “Optical quantum memory,” Nat. Photonics 3(12), 706–714 (2009).
[Crossref]

Sangouard, N.

C. Clausen, I. Usmani, F. Bussières, N. Sangouard, M. Afzelius, and H. De Riedmatten, “Quantum storage of photonic entanglement in a crystal,” Nature 469(7331), 508–511 (2011).
[Crossref]

Santori, C.

V. M. Acosta, C. Santori, A. Faraon, Z. Huang, K. M. C. Fu, and A. Stacey, “Dynamic Stabilization of the Optical Resonances of Single Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(20), 206401 (2012).
[Crossref]

Saveliev, A. V.

I. I. Vlasov, A. S. Barnard, V. G. Ralchenko, O. I. Lebedev, M. V. Kanzyuba, and A. V. Saveliev, “Nanodiamond Photoemitters Based on Strong Narrow-Band Luminescence from Silicon-Vacancy Defects,” Adv. Mater. 21(7), 808–812 (2009).
[Crossref]

Savin, S. S.

V. S. Sedov, S. V. Kuznetsov, V. G. Ralchenko, M. N. Mayakova, V. S. Krivobok, and S. S. Savin, “Diamond-EuF 3 nanocomposites with bright orange photoluminescence,” Diamond Relat. Mater. 72, 47–52 (2017).
[Crossref]

Schilfgaarde, M. V.

Y. Jiang, J. B. Adams, and M. V. Schilfgaarde, “Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities,” J. Chem. Phys. 123(6), 064701 (2005).
[Crossref]

Schroder, T.

T. Schroder, F. Gadeke, M. J. Banholzer, and O. Benson, “Ultrabright and efficient single-photon generation based on nitrogen-vacancy centres in nanodiamonds on a solid immersion lens,” New J. Phys. 13(5), 055017 (2011).
[Crossref]

Scuseria, G. E.

J. Heyd and G. E. Scuseria, “Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional,” J. Chem. Phys. 121(3), 1187–1192 (2004).
[Crossref]

Sedmidubsky, D.

J. Cajzl, P. Nekvindová, A. Macková, P. Malinsky, D. Sedmidubsky, and H. Michal, “Erbium ion implantation into diamond - measurement and modelling of the crystal structure,” Phys. Chem. Chem. Phys. 19(8), 6233–6245 (2017).
[Crossref]

Sedov, V. S.

V. S. Sedov, S. V. Kuznetsov, V. G. Ralchenko, M. N. Mayakova, V. S. Krivobok, and S. S. Savin, “Diamond-EuF 3 nanocomposites with bright orange photoluminescence,” Diamond Relat. Mater. 72, 47–52 (2017).
[Crossref]

Shanley, T.

A. Magyar, W. Hu, T. Shanley, M. E. Flatté, E. Hu, and I. Aharonovich, “Synthesis of luminescent europium defects in diamond,” Nat. Commun. 5(1), 3523 (2014).
[Crossref]

Shiryaev, A. A.

I. I. Vlasov, A. A. Shiryaev, T. Rendler, S. Steinert, S. Y. Lee, and D. Antonov, “Molecular-sized fluorescent nanodiamonds,” Nat. Nanotechnol. 9(1), 54–58 (2014).
[Crossref]

Simon, C.

H. De Riedmatten, M. Afzelius, M. U. Staudt, C. Simon, and N. Gisin, “A solid-state light-matter interface at the single-photon level,” Nature 456(7223), 773–777 (2008).
[Crossref]

Sipahigil, A.

A. Sipahigil, M. L. Goldman, E. Togan, Y. Chu, and M. D. Lukin, “Quantum Interference of Single Photons from Remote Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(14), 143601 (2012).
[Crossref]

Siyushev, P.

K. Xia, R. Kolesov, Y. Wang, P. Siyushev, R. Reuter, and T. Kornher, “All-Optical Preparation of Coherent Dark States of a Single Rare Earth Ion Spin in a Crystal,” Phys. Rev. Lett. 115(9), 093602 (2015).
[Crossref]

P. Siyushev, K. Xia, R. Reuter, M. Jamali, N. Zhao, and N. Yang, “Coherent properties of single rare-earth spin qubits,” Nat. Commun. 5(1), 3895 (2014).
[Crossref]

P. Siyushev, H. Pinto, M. Voeroes, A. Gali, F. Jelezko, and J. Wrachtrup, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Phys. Rev. Lett. 110(16), 167402 (2013).
[Crossref]

P. Siyushev, V. Jacques, and I. Aharonovich, “Low-temperature optical characterization of a near-infrared single-photon emitter in nanodiamonds,” New J. Phys. 11(11), 113029 (2009).
[Crossref]

Slablab, A.

L. Rondin, G. Dantelle, A. Slablab, F. Grosshans, F. Treussart, and P. Bergonzo, “Surface-induced charge state conversion of nitrogen-vacancy defects in nanodiamonds,” Phys. Rev. B 82(11), 115449 (2010).
[Crossref]

Solin, S. A.

R. J. Nemanich and S. A. Solin, “First- and second-order Raman scattering from finite-size crystals of graphite,” Phys. Rev. B 20(2), 392–401 (1979).
[Crossref]

Stacey, A.

V. M. Acosta, C. Santori, A. Faraon, Z. Huang, K. M. C. Fu, and A. Stacey, “Dynamic Stabilization of the Optical Resonances of Single Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(20), 206401 (2012).
[Crossref]

Staudt, M. U.

H. De Riedmatten, M. Afzelius, M. U. Staudt, C. Simon, and N. Gisin, “A solid-state light-matter interface at the single-photon level,” Nature 456(7223), 773–777 (2008).
[Crossref]

Steinert, S.

I. I. Vlasov, A. A. Shiryaev, T. Rendler, S. Steinert, S. Y. Lee, and D. Antonov, “Molecular-sized fluorescent nanodiamonds,” Nat. Nanotechnol. 9(1), 54–58 (2014).
[Crossref]

Sternschulte, H.

C. Hepp, T. Müller, V. Waselowski, J. N. Becker, B. Pingault, and H. Sternschulte, “Electronic Structure of the Silicon Vacancy Color Center in Diamond,” Phys. Rev. Lett. 112(3), 036405 (2014).
[Crossref]

Stohr, R.

R. Kolesov, K. Xia, R. Reuter, M. Jamali, R. Stohr, and T. Inal, “Mapping Spin Coherence of a Single Rare-Earth Ion in a Crystal onto a Single Photon Polarization State,” Phys. Rev. Lett. 111(12), 120502 (2013).
[Crossref]

Sybilski, P.

Tittel, W.

A. I. Lvovsky, B. C. Sanders, and W. Tittel, “Optical quantum memory,” Nat. Photonics 3(12), 706–714 (2009).
[Crossref]

Togan, E.

A. Sipahigil, M. L. Goldman, E. Togan, Y. Chu, and M. D. Lukin, “Quantum Interference of Single Photons from Remote Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(14), 143601 (2012).
[Crossref]

Treussart, F.

L. Rondin, G. Dantelle, A. Slablab, F. Grosshans, F. Treussart, and P. Bergonzo, “Surface-induced charge state conversion of nitrogen-vacancy defects in nanodiamonds,” Phys. Rev. B 82(11), 115449 (2010).
[Crossref]

E. Wu, J. R. Rabeau, F. Treussart, H. Zeng, P. Grangier, and S. Prawer, “Nonclassical photon statistics in a single nickel-nitrogen diamond color center photoluminescence at room temperature,” J. Mod. Opt. 55(17), 2893–2901 (2008).
[Crossref]

E. Wu, J. R. Rabeau, G. Roger, F. Treussart, H. Zeng, and P. Grangier, “Room temperature triggered single-photon source in the near infrared,” New J. Phys. 9(12), 434 (2007).
[Crossref]

E. Wu, V. Jacques, H. Zeng, P. Grangier, F. Treussart, and J. Roch, “Narrow-band single-photon emission in the near infrared for quantum key distribution,” Opt. Express 14(3), 1296 (2006).
[Crossref]

E. Wu, V. Jacques, F. Treussart, H. Zeng, P. Grangier, and J. F. Roch, “Single-photon emission in the near infrared from diamond colour centre,” J. Lumin. 119-120, 19–23 (2006).
[Crossref]

Y. Dumeige, F. Treussart, R. Alléaume, T. Gacoin, J. F. Roch, and P. Grangier, “Photo-induced creation of nitrogen-related color centers in diamond nanocrystals under femtosecond illumination,” J. Lumin. 109(2), 61–67 (2004).
[Crossref]

Usmani, I.

C. Clausen, I. Usmani, F. Bussières, N. Sangouard, M. Afzelius, and H. De Riedmatten, “Quantum storage of photonic entanglement in a crystal,” Nature 469(7331), 508–511 (2011).
[Crossref]

Vanpoucke, D. E. P.

D. E. P. Vanpoucke, S. S. Nicley, J. Raymakers, W. Maes, and K. Haenen, Diam. Relat. Mater. (2019).

Vlasov, I. I.

I. I. Vlasov, A. A. Shiryaev, T. Rendler, S. Steinert, S. Y. Lee, and D. Antonov, “Molecular-sized fluorescent nanodiamonds,” Nat. Nanotechnol. 9(1), 54–58 (2014).
[Crossref]

I. I. Vlasov, A. S. Barnard, V. G. Ralchenko, O. I. Lebedev, M. V. Kanzyuba, and A. V. Saveliev, “Nanodiamond Photoemitters Based on Strong Narrow-Band Luminescence from Silicon-Vacancy Defects,” Adv. Mater. 21(7), 808–812 (2009).
[Crossref]

Voeroes, M.

P. Siyushev, H. Pinto, M. Voeroes, A. Gali, F. Jelezko, and J. Wrachtrup, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Phys. Rev. Lett. 110(16), 167402 (2013).
[Crossref]

Walle, V. D.

V. D. Walle and G. Chris, “First-principles calculations for defects and impurities: Applications to III-nitrides,” J. Appl. Phys. 95(8), 3851–3879 (2004).
[Crossref]

Wang, Y.

K. Xia, R. Kolesov, Y. Wang, P. Siyushev, R. Reuter, and T. Kornher, “All-Optical Preparation of Coherent Dark States of a Single Rare Earth Ion Spin in a Crystal,” Phys. Rev. Lett. 115(9), 093602 (2015).
[Crossref]

Waselowski, V.

C. Hepp, T. Müller, V. Waselowski, J. N. Becker, B. Pingault, and H. Sternschulte, “Electronic Structure of the Silicon Vacancy Color Center in Diamond,” Phys. Rev. Lett. 112(3), 036405 (2014).
[Crossref]

Wilson, H. F.

F. M. Hossain, M. W. Doherty, H. F. Wilson, and L. C. L. Hollenberg, “Ab Initio Electronic and Optical Properties of the N–V− Center in Diamond,” Phys. Rev. Lett. 101(22), 226403 (2008).
[Crossref]

Wittlin, A.

Wrachtrup, J.

P. Siyushev, H. Pinto, M. Voeroes, A. Gali, F. Jelezko, and J. Wrachtrup, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Phys. Rev. Lett. 110(16), 167402 (2013).
[Crossref]

J. R. Rabeau, Y. L. Chin, S. Prawer, F. Jelezko, T. Gaebel, and J. Wrachtrup, “Fabrication of single nickel-nitrogen defects in diamond by chemical vapor deposition,” Appl. Phys. Lett. 86(13), 131926 (2005).
[Crossref]

Wu, E.

E. Wu, J. R. Rabeau, F. Treussart, H. Zeng, P. Grangier, and S. Prawer, “Nonclassical photon statistics in a single nickel-nitrogen diamond color center photoluminescence at room temperature,” J. Mod. Opt. 55(17), 2893–2901 (2008).
[Crossref]

E. Wu, J. R. Rabeau, G. Roger, F. Treussart, H. Zeng, and P. Grangier, “Room temperature triggered single-photon source in the near infrared,” New J. Phys. 9(12), 434 (2007).
[Crossref]

E. Wu, V. Jacques, H. Zeng, P. Grangier, F. Treussart, and J. Roch, “Narrow-band single-photon emission in the near infrared for quantum key distribution,” Opt. Express 14(3), 1296 (2006).
[Crossref]

E. Wu, V. Jacques, F. Treussart, H. Zeng, P. Grangier, and J. F. Roch, “Single-photon emission in the near infrared from diamond colour centre,” J. Lumin. 119-120, 19–23 (2006).
[Crossref]

Xia, K.

K. Xia, R. Kolesov, Y. Wang, P. Siyushev, R. Reuter, and T. Kornher, “All-Optical Preparation of Coherent Dark States of a Single Rare Earth Ion Spin in a Crystal,” Phys. Rev. Lett. 115(9), 093602 (2015).
[Crossref]

P. Siyushev, K. Xia, R. Reuter, M. Jamali, N. Zhao, and N. Yang, “Coherent properties of single rare-earth spin qubits,” Nat. Commun. 5(1), 3895 (2014).
[Crossref]

R. Kolesov, K. Xia, R. Reuter, M. Jamali, R. Stohr, and T. Inal, “Mapping Spin Coherence of a Single Rare-Earth Ion in a Crystal onto a Single Photon Polarization State,” Phys. Rev. Lett. 111(12), 120502 (2013).
[Crossref]

Yamaga, M.

N. Kodama, M. Yamaga, and B. Henderson, “Energy levels and symmetry of Ce3+ in fluoride and oxide crystals,” J. Appl. Phys. 84(10), 5820–5822 (1998).
[Crossref]

Yang, N.

P. Siyushev, K. Xia, R. Reuter, M. Jamali, N. Zhao, and N. Yang, “Coherent properties of single rare-earth spin qubits,” Nat. Commun. 5(1), 3895 (2014).
[Crossref]

Zaitsev, M. A.

M. A. Zaitsev, “Vibronic spectra of impurity-related optical centers in diamond,” Phys. Rev. B 61(19), 12909–12922 (2000).
[Crossref]

Zeng, H.

E. Wu, J. R. Rabeau, F. Treussart, H. Zeng, P. Grangier, and S. Prawer, “Nonclassical photon statistics in a single nickel-nitrogen diamond color center photoluminescence at room temperature,” J. Mod. Opt. 55(17), 2893–2901 (2008).
[Crossref]

E. Wu, J. R. Rabeau, G. Roger, F. Treussart, H. Zeng, and P. Grangier, “Room temperature triggered single-photon source in the near infrared,” New J. Phys. 9(12), 434 (2007).
[Crossref]

E. Wu, V. Jacques, F. Treussart, H. Zeng, P. Grangier, and J. F. Roch, “Single-photon emission in the near infrared from diamond colour centre,” J. Lumin. 119-120, 19–23 (2006).
[Crossref]

E. Wu, V. Jacques, H. Zeng, P. Grangier, F. Treussart, and J. Roch, “Narrow-band single-photon emission in the near infrared for quantum key distribution,” Opt. Express 14(3), 1296 (2006).
[Crossref]

Zhang, S. B.

S. B. Zhang, “Foreword,” J. Phys.: Condens. Matter 14(24), 000 (2002).
[Crossref]

Zhao, N.

P. Siyushev, K. Xia, R. Reuter, M. Jamali, N. Zhao, and N. Yang, “Coherent properties of single rare-earth spin qubits,” Nat. Commun. 5(1), 3895 (2014).
[Crossref]

Adv. Mater. (1)

I. I. Vlasov, A. S. Barnard, V. G. Ralchenko, O. I. Lebedev, M. V. Kanzyuba, and A. V. Saveliev, “Nanodiamond Photoemitters Based on Strong Narrow-Band Luminescence from Silicon-Vacancy Defects,” Adv. Mater. 21(7), 808–812 (2009).
[Crossref]

Appl. Phys. Lett. (1)

J. R. Rabeau, Y. L. Chin, S. Prawer, F. Jelezko, T. Gaebel, and J. Wrachtrup, “Fabrication of single nickel-nitrogen defects in diamond by chemical vapor deposition,” Appl. Phys. Lett. 86(13), 131926 (2005).
[Crossref]

Diamond Relat. Mater. (1)

V. S. Sedov, S. V. Kuznetsov, V. G. Ralchenko, M. N. Mayakova, V. S. Krivobok, and S. S. Savin, “Diamond-EuF 3 nanocomposites with bright orange photoluminescence,” Diamond Relat. Mater. 72, 47–52 (2017).
[Crossref]

J. Appl. Phys. (2)

N. Kodama, M. Yamaga, and B. Henderson, “Energy levels and symmetry of Ce3+ in fluoride and oxide crystals,” J. Appl. Phys. 84(10), 5820–5822 (1998).
[Crossref]

V. D. Walle and G. Chris, “First-principles calculations for defects and impurities: Applications to III-nitrides,” J. Appl. Phys. 95(8), 3851–3879 (2004).
[Crossref]

J. Chem. Phys. (2)

J. Heyd and G. E. Scuseria, “Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional,” J. Chem. Phys. 121(3), 1187–1192 (2004).
[Crossref]

Y. Jiang, J. B. Adams, and M. V. Schilfgaarde, “Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities,” J. Chem. Phys. 123(6), 064701 (2005).
[Crossref]

J. Lumin. (2)

E. Wu, V. Jacques, F. Treussart, H. Zeng, P. Grangier, and J. F. Roch, “Single-photon emission in the near infrared from diamond colour centre,” J. Lumin. 119-120, 19–23 (2006).
[Crossref]

Y. Dumeige, F. Treussart, R. Alléaume, T. Gacoin, J. F. Roch, and P. Grangier, “Photo-induced creation of nitrogen-related color centers in diamond nanocrystals under femtosecond illumination,” J. Lumin. 109(2), 61–67 (2004).
[Crossref]

J. Mod. Opt. (1)

E. Wu, J. R. Rabeau, F. Treussart, H. Zeng, P. Grangier, and S. Prawer, “Nonclassical photon statistics in a single nickel-nitrogen diamond color center photoluminescence at room temperature,” J. Mod. Opt. 55(17), 2893–2901 (2008).
[Crossref]

J. Phys.: Condens. Matter (1)

S. B. Zhang, “Foreword,” J. Phys.: Condens. Matter 14(24), 000 (2002).
[Crossref]

Nat. Commun. (2)

A. Magyar, W. Hu, T. Shanley, M. E. Flatté, E. Hu, and I. Aharonovich, “Synthesis of luminescent europium defects in diamond,” Nat. Commun. 5(1), 3523 (2014).
[Crossref]

P. Siyushev, K. Xia, R. Reuter, M. Jamali, N. Zhao, and N. Yang, “Coherent properties of single rare-earth spin qubits,” Nat. Commun. 5(1), 3895 (2014).
[Crossref]

Nat. Nanotechnol. (1)

I. I. Vlasov, A. A. Shiryaev, T. Rendler, S. Steinert, S. Y. Lee, and D. Antonov, “Molecular-sized fluorescent nanodiamonds,” Nat. Nanotechnol. 9(1), 54–58 (2014).
[Crossref]

Nat. Photonics (1)

A. I. Lvovsky, B. C. Sanders, and W. Tittel, “Optical quantum memory,” Nat. Photonics 3(12), 706–714 (2009).
[Crossref]

Nature (3)

L. Robledo, L. Childress, H. Bernien, B. Hensen, P. F. A. Alkemade, and R. Hanson, “High-fidelity projective read-out of a solid-state spin quantum register,” Nature 477(7366), 574–578 (2011).
[Crossref]

H. De Riedmatten, M. Afzelius, M. U. Staudt, C. Simon, and N. Gisin, “A solid-state light-matter interface at the single-photon level,” Nature 456(7223), 773–777 (2008).
[Crossref]

C. Clausen, I. Usmani, F. Bussières, N. Sangouard, M. Afzelius, and H. De Riedmatten, “Quantum storage of photonic entanglement in a crystal,” Nature 469(7331), 508–511 (2011).
[Crossref]

New J. Phys. (4)

P. Siyushev, V. Jacques, and I. Aharonovich, “Low-temperature optical characterization of a near-infrared single-photon emitter in nanodiamonds,” New J. Phys. 11(11), 113029 (2009).
[Crossref]

T. Schroder, F. Gadeke, M. J. Banholzer, and O. Benson, “Ultrabright and efficient single-photon generation based on nitrogen-vacancy centres in nanodiamonds on a solid immersion lens,” New J. Phys. 13(5), 055017 (2011).
[Crossref]

E. Neu, C. Hepp, and M. Hauschild, “Low-temperature investigations of single silicon vacancy colour centres in diamond,” New J. Phys. 15(4), 043005 (2013).
[Crossref]

E. Wu, J. R. Rabeau, G. Roger, F. Treussart, H. Zeng, and P. Grangier, “Room temperature triggered single-photon source in the near infrared,” New J. Phys. 9(12), 434 (2007).
[Crossref]

Opt. Express (1)

Opt. Mater. Express (1)

Phys. Chem. Chem. Phys. (1)

J. Cajzl, P. Nekvindová, A. Macková, P. Malinsky, D. Sedmidubsky, and H. Michal, “Erbium ion implantation into diamond - measurement and modelling of the crystal structure,” Phys. Chem. Chem. Phys. 19(8), 6233–6245 (2017).
[Crossref]

Phys. Rev. B (5)

R. J. Nemanich and S. A. Solin, “First- and second-order Raman scattering from finite-size crystals of graphite,” Phys. Rev. B 20(2), 392–401 (1979).
[Crossref]

U. F. S. D’Haenensjohansson, A. M. Edmonds, B. L. Green, M. E. Newton, G. Davies, and P. M. Martineau, “Optical properties of the neutral silicon split-vacancy center in diamond,” Phys. Rev. B 84(24), 245208 (2011).
[Crossref]

L. J. Rogers, K. D. Jahnke, M. W. Doherty, A. Dietrich, L. P. Mcguinness, and C. Müller, “Electronic structure of the negatively charged silicon-vacancy center in diamond,” Phys. Rev. B 89(23), 235101 (2014).
[Crossref]

L. Rondin, G. Dantelle, A. Slablab, F. Grosshans, F. Treussart, and P. Bergonzo, “Surface-induced charge state conversion of nitrogen-vacancy defects in nanodiamonds,” Phys. Rev. B 82(11), 115449 (2010).
[Crossref]

M. A. Zaitsev, “Vibronic spectra of impurity-related optical centers in diamond,” Phys. Rev. B 61(19), 12909–12922 (2000).
[Crossref]

Phys. Rev. B: Condens. Matter Mater. Phys. (1)

U. D’Haenens-Johansson, A. Edmonds, M. Newton, J. Goss, P. Briddon, and J. Baker, “EPR of a defect in CVD diamond involving both silicon and hydrogen that shows preferential alignment,” Phys. Rev. B: Condens. Matter Mater. Phys. 82(15), 155205 (2010).
[Crossref]

Phys. Rev. Lett. (7)

C. Hepp, T. Müller, V. Waselowski, J. N. Becker, B. Pingault, and H. Sternschulte, “Electronic Structure of the Silicon Vacancy Color Center in Diamond,” Phys. Rev. Lett. 112(3), 036405 (2014).
[Crossref]

A. Sipahigil, M. L. Goldman, E. Togan, Y. Chu, and M. D. Lukin, “Quantum Interference of Single Photons from Remote Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(14), 143601 (2012).
[Crossref]

V. M. Acosta, C. Santori, A. Faraon, Z. Huang, K. M. C. Fu, and A. Stacey, “Dynamic Stabilization of the Optical Resonances of Single Nitrogen-Vacancy Centers in Diamond,” Phys. Rev. Lett. 108(20), 206401 (2012).
[Crossref]

F. M. Hossain, M. W. Doherty, H. F. Wilson, and L. C. L. Hollenberg, “Ab Initio Electronic and Optical Properties of the N–V− Center in Diamond,” Phys. Rev. Lett. 101(22), 226403 (2008).
[Crossref]

P. Siyushev, H. Pinto, M. Voeroes, A. Gali, F. Jelezko, and J. Wrachtrup, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Phys. Rev. Lett. 110(16), 167402 (2013).
[Crossref]

K. Xia, R. Kolesov, Y. Wang, P. Siyushev, R. Reuter, and T. Kornher, “All-Optical Preparation of Coherent Dark States of a Single Rare Earth Ion Spin in a Crystal,” Phys. Rev. Lett. 115(9), 093602 (2015).
[Crossref]

R. Kolesov, K. Xia, R. Reuter, M. Jamali, R. Stohr, and T. Inal, “Mapping Spin Coherence of a Single Rare-Earth Ion in a Crystal onto a Single Photon Polarization State,” Phys. Rev. Lett. 111(12), 120502 (2013).
[Crossref]

Science (1)

A. Gruber, “Scanning Confocal Optical Microscopy and Magnetic Resonance on Single Defect Centers,” Science 276(5321), 2012–2014 (1997).
[Crossref]

Other (2)

D. E. P. Vanpoucke, S. S. Nicley, J. Raymakers, W. Maes, and K. Haenen, Diam. Relat. Mater. (2019).

C. Kittel, Introduction to Solid State Physics, 8th ed. (John Wiley & Sons, Inc, 2005).

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Figures (7)

Fig. 1.
Fig. 1. Calculation model of diamond CeV before relaxation.
Fig. 2.
Fig. 2. Structural diagram of the relaxed diamond CeV2 color center.
Fig. 3.
Fig. 3. Differential charge density diagram of the CeV2 color center.
Fig. 4.
Fig. 4. Schematic of the bonding of Ce and C atoms.
Fig. 5.
Fig. 5. Energy band structure diagram, (a) Diamond supercell band structure diagram, (b) CeV2 color center band structure diagram.
Fig. 6.
Fig. 6. Diagram of the density of states, (a) Diagram of the density of states of the CeV2 color center, (b) Diagram of the partial wave density of Ce atoms.
Fig. 7.
Fig. 7. Energy level diagram of the CeV2 color center (The upward blue arrow indicates the electronic transition under laser excitation, and the downward green arrow indicates the fluorescence of the Ce).

Tables (4)

Tables Icon

Table 1. Cohesive and Strain energy of diamond CeV structures with different vacancy types.

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Table 2. Formation energy of diamond Ce-defects with different structures.

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Table 3. Amount of charge before and after the formation of the color center of the Ce and C atoms.

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Table 4. Bond length and angle of diamond CeV2 color center structure.

Equations (2)

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E coh = ( E tot n 1 E 1 n 2 E 2 n m E m )/( n 1 + n 2 + n m ) ,
Δ H f ( α , q ) = E ( α , q) - E(host) -  α n α μ α + q ( ε F + E v + Δ V),

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