On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice const...

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Veröffentlicht in:	The Journal of chemical physics 2015-10, Vol.143 (14), p.144104-144104
Hauptverfasser:	Råsander, M, Moram, M A
Format:	Artikel
Sprache:	eng
Schlagworte:	Bulk modulus Constants Density Diffraction Elastic properties Functionals Insulators Lattice parameters Modulus of elasticity Physics Semiconductors
Online-Zugang:	Volltext
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