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2019 | OriginalPaper | Chapter

Accurate and Efficient Spin-Spin Zero-Field Splitting Calculations for Extended Periodic Systems

Authors : T. Biktagirov, C. Braun, S. Neufeld, U. Gerstmann, W. G. Schmidt

Published in: High Performance Computing in Science and Engineering ' 18

Publisher: Springer International Publishing

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Abstract

Spin-spin zero-field splitting (ZFS) is a sensitive spectroscopic signature accessable by electron paramagnetic resonance. It is the key fingerprint used for the identification of high-spin defect centers in semiconducting host materials and for the characterization of their electronic structure. In recent years, much progress has been made in developing an efficient first-principles methodology for ZFS calculations that help in the interpretation of experimental data. Here we address the negatively charged nitrogen-vacancy center (NV\(^-\)) in diamond. It is used as a test system to explore the accuracy and efficiency of spin-spin zero-field splitting calculations on massively parallel computing systems.

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Literature
1.
2.
D.D. Awschalom, L.C. Bassett, A.S. Dzurak, E.L. Hu, J.R. Petta, Science 339, 1174–1179 (2013)CrossRef
3.
H.J. Mamin, M. Kim, M.H. Sherwood, C.T. Rettner, K. Ohno, D.D. Awschalom, D. Rugar, Science 339, 557–560 (2013)CrossRef
4.
H.J. Von Bardeleben, J.L. Cantin, E. Rauls, U. Gerstmann, Phys. Rev. B 92, 064104 (2015)CrossRef
5.
V.A. Soltamov, B.V. Yavkin, D.O. Tolmachev, R.A. Babunts, A.G. Badalyan, V.Yu. Davydov, E.N. Mokhov, I.I. Proskuryakov, S.B. Orlinskii, P.G. Baranov, Phys. Rev. Lett. 115, 247602 (2015)
6.
A. Csóré, H.J. von Bardeleben, J.L. Cantin, A. Gali, Phys. Rev. B 96, 085204 (2017)CrossRef
7.
J.E. Harriman, Theoretical Foundations of Electron Spin Resonance (Academic press, New York, 1978)
8.
V. Ivády, T. Simon, J.R. Maze, I.A. Abrikosov, A. Gali, Phys. Rev. B 90, 235205 (2014)CrossRef
9.
H.J. Von Bardeleben, J.L. Cantin, A. Csóré, A. Gali, E. Rauls, U. Gerstmann, Phys. Rev. B 94, 121202 (2016)CrossRef
10.
11.
12.
13.
T.T. Petrenko, T.L. Petrenko, V. Ya Bratus, J. Phys. Condens. Matter 14, 12433 (2002)CrossRef
14.
A. Komarovskikh, A. Dmitriev, V. Nadolinny, Y. Palyanov, Diam. Relat. Mater. 76, 86–89 (2017)CrossRef
15.
16.
17.
18.
19.
J. Davidsson, V. Ivdy, R. Armiento, N.T. Son, A. Gali, I.A. Abrikosov, New J. Phys. 20, 023035 (2018)CrossRef
20.
P. Giannozzi, O. Andreussi, T. Brumme et al., J. Phys. Condens. Matter 29, 465901 (2017)CrossRef
21.
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra et al., J. Phys. Condens. Matter 21, 395502 (2009)CrossRef
22.
R. McWeeny, Methods of Molecular Quantum Mechanics (Academic press, 1992)
23.
R. McWeeny, Y. Mizuno, in Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences, vol. 259 (The Royal Society, 1961), pp. 554–577
24.
25.
26.
27.
28.
29.
T. Biktagirov, A.N. Smirnov, V.Yu. Davydov, M.W. Doherty, A. Alkauskas, B.C. Gibson, V.A. Soltamov, Phys. Rev. B 96, 075205 (2017)
30.
31.
T.A. Barnes, T. Kurth, P. Carrier, N. Wichmann, D. Prendergast, P.R. Kent, J. Deslippe, Comput. Phys. Commun. 214, 52 (2017)CrossRef
32.
Metadata
Title
Accurate and Efficient Spin-Spin Zero-Field Splitting Calculations for Extended Periodic Systems
Authors
T. Biktagirov
C. Braun
S. Neufeld
U. Gerstmann
W. G. Schmidt
Copyright Year
2019
Book
High Performance Computing in Science and Engineering ' 18

Print ISBN: 978-3-030-13324-5

Electronic ISBN: 978-3-030-13325-2

Copyright Year: 2019

DOI
https://doi.org/10.1007/978-3-030-13325-2_8

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