شماره ركورد كنفرانس :
5328
عنوان مقاله :
Calculation of Structural and Electronic Properties of CaB2 in The Orthorhombic Phase
پديدآورندگان :
Salehi Hamdollah Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran , Eskandari Akram Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
كليدواژه :
structural properties , quantum Espresso , calcium diboride
عنوان كنفرانس :
بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران
چكيده فارسي :
In this paper, the structural and electronic properties of calcium diboride in the orthorhombic phase are calculated and investigated. The calculations are performed using density functional theory and with quasi-potential method and generalized slope approximation by Espresso quantum computational code
