Electronic and optical properties of ZnCr2Se4 as explored by first principles and crystal field calculations

Optical, structural, electronic and elastic properties of ZnCr2Se4 have been theoretically modelled using two different approaches: semi‐empirical model of crystal field and ab initio DFT‐based calculations. The former allows for calculations of electronic levels of six‐fold coordinated Cr3+ ions in...

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Veröffentlicht in:	Physica status solidi. C 2011-09, Vol.8 (9), p.2585-2588
Hauptverfasser:	Avram, Nicolae M., Brik, Mikhail G., Sildos, Ilmo
Format:	Artikel
Sprache:	eng
Schlagworte:	ab-initio calculations absorption spectra band structure Band structure of solids crystal field theory Crystal structure Crystals Elastic constants Electronics Mathematical models Optical properties Solid state physics
Online-Zugang:	Volltext
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