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Why is BeGeN$_2$ different? A computational bonding analysis

Materials Science 2024-10-29 v1 Strongly Correlated Electrons
Authors: Joachim Breternitz
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Abstract

Until recently, all known ordered II-IV-N2 materials crystallised in the β\beta-NaFeO2_2-type in space group Pna21_1. BeGeN2_2, however, crystallises in space group Pmc21_1, with a different cation ordering motif long anticipated for this materials class. Chemical bonding analysis is used to rationalise this particular behaviour.

Keywords

phase transitions crystal structure and quasicrystals

Cite

@article{arxiv.2410.20980,
  title  = {Why is BeGeN$_2$ different? A computational bonding analysis},
  author = {Joachim Breternitz},
  journal= {arXiv preprint arXiv:2410.20980},
  year   = {2024}
}

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