First principles calculation of zero-field splitting tensors

Rayson MJ.; Goss JP.; Briddon PR.

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First principles calculation of zero-field splitting tensors

机译：零场分裂张量的第一性原理计算

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We present ab initio calculations of the zero-field splitting tensors for the 100-split self-interstitial in diamond (R2) and VH2* and VO* in silicon. It is demonstrated that, especially in silicon, sampling of the Brillouin Zone (BZ) and the inclusion of all valence states in the calculation is vital. (C) 2003 Published by Elsevier B.V. [References: 13]

机译：我们介绍了钻石（R2）和硅中VH2 *和VO *的100分裂自填隙的零场分裂张量的从头计算。事实证明，尤其是在硅中，布里渊区（BZ）的采样以及所有价态的计算都非常重要。（C）2003年由Elsevier B.V.出版[参考文献：13]

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《Physica, B. Condensed Matter》 |2003年第0期|共4页
作者
Rayson MJ.; Goss JP.; Briddon PR.;
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正文语种 eng
中图分类物理学;
关键词
D-tensor; Defect; Silicon; Diamond; Hydrogen-vacancy complex; Microscopic identification; Electronic-structure; Magnetic-resonance; Optical-detection; Silicon; Pseudopotentials; Oxygen;

机译：D张量;缺陷;硅;金刚石;氢空位络合物;显微识别;电子结构;磁共振;光学检测;硅;伪电位;氧;

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1. First principles method for the calculation of zero-field splitting tensors in periodic systems [J] . M. J. Rayson, P. R. Briddon Physical review. B, Condensed Matter And Materials Physics . 2008,第3期

机译：周期系统中零场分裂张量计算的第一原理方法
2. A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes [J] . Marius Retegan, Nicholas Cox, Dimitrios A. Pantazis, Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2014,第21期

机译：多原理过渡金属配合物现场零场分裂计算的第一性原理
3. A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes [J] . Marius Retegan, Nicholas Cox, Dimitrios A. Pantazis, Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2014,第21期

机译：多原理过渡金属配合物现场零场分裂计算的第一性原理
4. First principles calculation of zero-field splitting tensors [C] . M.J. Rayson, J.P. Goss, P.R. Briddon, International conference on defects in semiconductors . 2003

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5. Materials Discovery for Water Splitting Applications Using First-Principles Calculations and Machine Learning [D] . Emery, Antoine A. 2017

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6. Rapid and precise determination of zero-field splittings by terahertz time-domain electron paramagnetic resonance spectroscopy [O] . Jian Lu, I. Ozge Ozel, Carina A. Belvin, 2017

机译：太赫兹时域电子顺磁共振波谱快速准确地确定零场分裂
7. PyZFS: A Python package for first-principles calculations of zero-field splitting tensors [O] . He Ma, Marco Govoni, Giulia Galli 2020

机译：pyzfs：用于零场分裂张量的第一原理计算的Python包

First principles calculation of zero-field splitting tensors

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