Anharmonic effects on the reflectivity of CaS and MgS: A first-principles based study

We employ systematic calculations based on density functional theory to model the reflectivity of CaS and MgS in the infrared region. We show that in addition to the modeling using the harmonic approximation, an accurate spectral description requires the inclusion of anharmonic effects. Due to their...

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Veröffentlicht in:	arXiv.org 2022-12
Hauptverfasser:	Chmeruk, Artem, Núñez-Valdez, Maribel
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Density functional theory First principles Modelling Optical properties Physics - Materials Science Reflectance
Online-Zugang:	Volltext
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