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Pressure and temperature dependence of the zero-field splitting in the ground state of NV centers in diamond: A first-principles study
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. Hungarian Academic Science, Hungary.
Budapest University of Technology and Econ, Hungary.
Pontificia University of Catolica Chile, Chile.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. National University of Science and Technology MISIS, Russia; Tomsk State University, Russia.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 23, 235205- p.Article in journal (Refereed) Published
Abstract [en]

Nitrogen-vacancy centers in diamond (NV) attract great attention because they serve as a tool in many important applications. The NV center has a polarizable spin S = 1 ground state and its spin state can be addressed by optically detected magnetic resonance (ODMR) techniques. The m(S) = 0 and m(S) = +/- 1 spin levels of the ground state are separated by about 2.88 GHz in the absence of an external magnetic field or any other perturbations. This zero-field splitting (ZFS) can be probed by ODMR. As this splitting changes as a function of pressure and temperature, the NV center might be employed as a sensor operating at the nanoscale. Therefore, it is of high importance to understand the intricate details of the pressure and temperature dependence of this splitting. Here we present an ab initio theory of the ZFS of the NV center as a function of external pressure and temperature including detailed analysis on the contributions of macroscopic and microscopic effects. We found that the pressure dependence is governed by the change in the distance between spins as a consequence of the global compression and the additional local structural relaxation. The local structural relaxation contributes to the change of ZFS with the same magnitude as the global compression. In the case of temperature dependence of ZFS, we investigated the effect of macroscopic thermal expansion as well as the consequent change of the microscopic equilibrium positions. We could conclude that theses effects are responsible for about 15% of the observed decrease of ZFS.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 90, no 23, 235205- p.
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-113573DOI: 10.1103/PhysRevB.90.235205ISI: 000346860700002OAI: diva2:783087

Funding Agencies|NIIF Supercomputer center [1090]; EU [270197, 611143]; Hungarian Academy of Sciences; Knut and Alice Wallenberg Foundation; Swedish National Infrastructure for Computing [SNIC 001/12-275, SNIC 2013/1-331]; Conicyt (Chile) Fondecyt [1141185, PIA ACT1108, PIA ACT1112]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University

Available from: 2015-01-23 Created: 2015-01-23 Last updated: 2016-10-11
In thesis
1. Development of theoretical approaches for post-silicon information processing
Open this publication in new window or tab >>Development of theoretical approaches for post-silicon information processing
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Despite knowing the fundamental equations in most of the physics research areas, still there is an unceasing need for theoretical method development, thanks to the more and more challenging problems addressed by the research community. The investigation of post-silicon, non-classical information processing is one of the new and rapidly developing areas that requires tremendous amount of theoretical support, new understanding, and accurate theoretical predictions. My thesis focuses on theoretical method development for solid-state quantum information processing, mainly in the field of point defect quantum bits (qubits) in silicon carbide (SiC) and diamond. Due to recent experimental breakthroughs in this field, there are diverse theoretical problems, ranging from functional development for accurate first principles description of point defects, through complete theoretical characterization of qubits, to the modeling and simulation of actual quantum information protocols, that are needed to be addressed. The included articles of this thesis cover the development of (i) hybrid-DFT+Vw approach for the first principles description of mixed correlated and uncorrelated systems, (ii) zero-field-splitting tensor calculation for solid-state quantum bit characterization, (iii) a comprehensive model for dynamic nuclear spin polarization of solid-state qubits in semiconductors, and (iv) group theoretical description of qubits and novel twodimensional materials for topologically protected states.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2016. 74 p.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1792
National Category
Condensed Matter Physics Other Physics Topics Other Engineering and Technologies not elsewhere specified Computer Science Other Computer and Information Science
urn:nbn:se:liu:diva-131853 (URN)10.3384/diss.diva-131853 (DOI)9789176856826 (Print) (ISBN)
Public defence
2016-11-11, Plank, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Knut and Alice Wallenberg Foundation
Available from: 2016-10-11 Created: 2016-10-11 Last updated: 2016-10-21Bibliographically approved

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