The investigation of the structural, elektronic, elastic and vibrational properties of SrX (X=Se, Te) semiconductor compounds in cesium chloride structure within the density functional theory

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Thesis Type: Postgraduate

Institution Of The Thesis: Gazi Üniversitesi, Fen Bilimleri Enstitüsü, Turkey

Approval Date: 2011

Student: BESTE NAY

Supervisor: ŞULE UĞUR

Abstract:

In this study, structural, electronic, elastic and vibrational properties of compounds SrX (X=Se, Te) in the form of cesium chloride (CsCl) are calculated with pseudo potential method (PP) and generalized gradient approximation within density functional theory. It is observed that both compounds' lattice constants, bulk modulus and elastic constants are compatible with the previously conducted experiments and theoretical studies. The electronic band structures and the density of states were studied in detail, including partial density of states, in order to identify in character of each band. Phonon frequencies of these two compounds in a linear response approach were calculated for the first time in this study and together with the density of states were drawn along with the basic symmetry directions.