نوع مقاله : مقاله پژوهشی
نویسندگان
1 دانشگاه شهید چمران اهواز
2 دانشگاه شهید چمران ،اهواز
چکیده
کلیدواژهها
عنوان مقاله [English]
نویسندگان [English]
In this paper, structural properties such as lattice constant, bulk module, compressibility and volume optimization of ReO3compound have been investigated. Calculations have been performed by Full-Potential Linear Approximation Plane Wave in Density Functional Theory framework with WIEN2k package. The results show that the energy band have been connected with Fermi level in several points, which is an evidence for metallic properties, and also the results shown the contribution of different orbitals related to its atoms gives an strong overlap between 5d orbitals of Re and 2p orbitals of O, in the vicinity of the Fermi level, which emphasizes that the metallic properties are in a good agreement with experimental and theoretical results of the others.
کلیدواژهها [English]