Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect

Gergo Thiering, A. Gali

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Point defects in solids may realize solid state quantum bits. The spin-orbit coupling in these point defects plays a key role in the magneto-optical properties that determine the conditions of quantum bit operation. However, experimental data and methods do not directly yield these highly important data, particularly for such complex systems where the dynamic Jahn-Teller (DJT) effect damps the spin-orbit interaction. Here, we show for an exemplary quantum bit, the nitrogen-vacancy (NV) center in diamond, that ab initio supercell density functional theory provides a quantitative prediction for the spin-orbit coupling damped by DJT. We show that DJT is responsible for the multiple intersystem crossing rates of the NV center at cryogenic temperatures. Our results pave the way toward optimizing solid state quantum bits for quantum information processing and metrology applications.

Original languageEnglish
Article number081115
JournalPhysical Review B
Volume96
Issue number8
DOIs
Publication statusPublished - Aug 24 2017

Fingerprint

Jahn-Teller effect
diamonds
orbits
nitrogen
point defects
solid state
cryogenic temperature
spin-orbit interactions
complex systems
metrology
density functional theory
optical properties
predictions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect. / Thiering, Gergo; Gali, A.

In: Physical Review B, Vol. 96, No. 8, 081115, 24.08.2017.

Research output: Contribution to journalArticle

@article{335e61617e844a18b99c9b85b8f3e79b,
title = "Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect",
abstract = "Point defects in solids may realize solid state quantum bits. The spin-orbit coupling in these point defects plays a key role in the magneto-optical properties that determine the conditions of quantum bit operation. However, experimental data and methods do not directly yield these highly important data, particularly for such complex systems where the dynamic Jahn-Teller (DJT) effect damps the spin-orbit interaction. Here, we show for an exemplary quantum bit, the nitrogen-vacancy (NV) center in diamond, that ab initio supercell density functional theory provides a quantitative prediction for the spin-orbit coupling damped by DJT. We show that DJT is responsible for the multiple intersystem crossing rates of the NV center at cryogenic temperatures. Our results pave the way toward optimizing solid state quantum bits for quantum information processing and metrology applications.",
author = "Gergo Thiering and A. Gali",
year = "2017",
month = "8",
day = "24",
doi = "10.1103/PhysRevB.96.081115",
language = "English",
volume = "96",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "8",

}

TY - JOUR

T1 - Ab initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect

AU - Thiering, Gergo

AU - Gali, A.

PY - 2017/8/24

Y1 - 2017/8/24

N2 - Point defects in solids may realize solid state quantum bits. The spin-orbit coupling in these point defects plays a key role in the magneto-optical properties that determine the conditions of quantum bit operation. However, experimental data and methods do not directly yield these highly important data, particularly for such complex systems where the dynamic Jahn-Teller (DJT) effect damps the spin-orbit interaction. Here, we show for an exemplary quantum bit, the nitrogen-vacancy (NV) center in diamond, that ab initio supercell density functional theory provides a quantitative prediction for the spin-orbit coupling damped by DJT. We show that DJT is responsible for the multiple intersystem crossing rates of the NV center at cryogenic temperatures. Our results pave the way toward optimizing solid state quantum bits for quantum information processing and metrology applications.

AB - Point defects in solids may realize solid state quantum bits. The spin-orbit coupling in these point defects plays a key role in the magneto-optical properties that determine the conditions of quantum bit operation. However, experimental data and methods do not directly yield these highly important data, particularly for such complex systems where the dynamic Jahn-Teller (DJT) effect damps the spin-orbit interaction. Here, we show for an exemplary quantum bit, the nitrogen-vacancy (NV) center in diamond, that ab initio supercell density functional theory provides a quantitative prediction for the spin-orbit coupling damped by DJT. We show that DJT is responsible for the multiple intersystem crossing rates of the NV center at cryogenic temperatures. Our results pave the way toward optimizing solid state quantum bits for quantum information processing and metrology applications.

UR - http://www.scopus.com/inward/record.url?scp=85029516878&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85029516878&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.96.081115

DO - 10.1103/PhysRevB.96.081115

M3 - Article

AN - SCOPUS:85029516878

VL - 96

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 8

M1 - 081115

ER -