Multimode Jahn-Teller effect in bulk systems: A case of the NV0 center in diamond

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong; Liu, Qing Huo; Ho, Kai -Ming

doi:10.1103/PhysRevB.97.165204

Title: Multimode Jahn-Teller effect in bulk systems: A case of the $N V^{0}$ center in diamond

Journal Article · Sun Apr 15 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.165204· OSTI ID:1435746

Zhang, Jianhua ^[1]; Wang, Cai -Zhuang ^[2]; Zhu, Zizhong ^[3]; Liu, Qing Huo ^[4]; Ho, Kai -Ming ^[2]

Ames Lab. and Iowa State Univ., Ames, IA (United States); Dept. of Electronic Science of Xiamen Univ., Xiamen (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Xiamen Univ., Xiamen (China)
Dept. of Electronic Science of Xiamen Univ., Xiamen (China); Duke Univ., Durham, NC (United States)

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV⁰) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV⁰ center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground ²E state of the NV⁰ center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV⁰ center.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358; 11204257; 21233004

OSTI ID:: 1435746

Alternate ID(s):: OSTI ID: 1433576

Report Number(s):: IS-9644; PRBMDO; TRN: US1900098

Journal Information:: Physical Review B, Vol. 97, Issue 16; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Title: Multimode Jahn-Teller effect in bulk systems: A case of the $N V^{0}$ center in diamond