First-principles calculations of vibrational and thermodynamical properties of rare-earth diborides

Article ID	Journal	Published Year	Pages	File Type
1561358	Computational Materials Science	2013	7 Pages	PDF

Abstract

âº Dynamical properties are investigated of the rare earth diborides in AlB2 structure. âº Calculations have been performed using GGA-PBE approximation for these compounds. âº The phonon dispersion curves are derived by using the direct method. âº The temperature-dependent behavior of thermo dynamical properties are also presented.

Keywords

Ab initio Thermodynamic properties Dynamical properties

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

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First-principles calculations of vibrational and thermodynamical properties of rare-earth diborides

Authors

Haci Ozisik, Kemal Colakoglu, Engin Deligoz, Engin Ateser,