Ab initio calculations of Nb doped SrTiO_3

Eglitis R.I.; Kotomin E.A.

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Ab initio calculations of Nb doped SrTiO_3

机译：Nb掺杂SrTiO_3的从头算

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We present and discuss the results of the large scale Hartree-Fock calculations of Nb impurities substituting for Ti ions in SrTiO_3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.

机译：我们提出并讨论了使用从头算机代码CRYSTAL和几个包含多达135个原子的超级电池对SrTiO_3中的Ti离子替代Nb杂质进行大规模Hartree-Fock计算的结果。分析了局部结构的优化，电荷的重新分布，化学键的共价和缺陷引起的能带结构的变化。根据我们的计算结果，Nb是浅供体;六个最接近的O离子从Nb离子向外略微移位。计算得出的最接近的Ti和O离子（64 me）之间的键数比Nb和O离子（8 me）之间的键数大得多，因为Nb杂质比主体Ti的离子性更高。

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《Physica, B. Condensed Matter》 |2010年第15期|共3页
作者
Eglitis R.I.; Kotomin E.A.;
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正文语种 eng
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Ab initio calculations; Defects atomic and electronic structure; Nb doped SrTiO_3;

机译：从头算;缺陷的原子和电子结构;掺Nb的SrTiO_3;

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1. Ab initio calculations of Nb doped SrTiO_3 [J] . Eglitis R.I., Kotomin E.A. Physica, B. Condensed Matter . 2010,第15期

机译：Nb掺杂SrTiO_3的从头算
2. Optical Absorption in Pure SrTiO_3 and Nb Doped SrTiO_3 [J] . H. TSUDA, M. KURAOKA, D. MATSUMOTO Ferroelectrics . 2011,第Null期

机译：纯SrTiO_3和Nb掺杂SrTiO_3中的光吸收
3. Ab initio calculations of the effect of N, Nb, and Ta doping on the electronic structure and optical properties of SnO_2 [J] . Maleki M. Journal of Computational Electronics . 2020,第1期

机译：从头算计算N，Nb和Ta掺杂对SnO_2的电子结构和光学性质的影响
4. Large- Scale ab initio Simulations of Fe-doped SrTiO_3 Perovskites [C] . R.A. Evarestov, R.I. Eglitis, S. Piskunov, Symposium on Modeling and Numerical Simulation of Materials Behavior and Evolution, Apr 2-5, 2002, San Francisco, California . 2002

机译：Fe掺杂SrTiO_3钙钛矿的大规模从头算研究
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon [O] . Daniel W Drumm, Akin Budi, Manolo C Per, 2013

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7. Ab initio Calculations for SrTiO_3 (100) Surface Structure [O] . Heifets E., Eglitis R. I., Kotomin E. A., 2002

机译：SrTiO_3（100）表面结构的从头算

Ab initio calculations of Nb doped SrTiO_3

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