Concepedia

First principles investigation on the boron-oxygen complexes in diamond

Ming Zhang, Kun Tang, Kongping Wu, Shunming Zhu, Gengyou Zhao, Yingmeng Huang, Jiandong Ye, Shulin Gu

Computational Materials Science · 2022 · 17 citations · 14 references

DOI

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14

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

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First-principles calculations for defects and impurities: Applications to III-nitrides

Chris G. Van de Walle, Jörg Neugebauer · Journal of Applied Physics · 2004 · 3.2K citations

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First-principles calculations for point defects in solids

Christoph Freysoldt, Blazej Grabowski, Tilmann Hickel et al. · Reviews of Modern Physics · 2014 · 2.9K citations

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Electrostatic interactions between charged defects in supercells

Christoph Freysoldt, Jörg Neugebauer, Chris G. Van de Walle · physica status solidi (b) · 2010 · 517 citations · Full text

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On the substitutional nitrogen donor in diamond

Roger Geoffrey Farrer · Solid State Communications · 1969 · 354 citations

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