Lattice dynamical and thermodynamical properties of ReB_2,RuB_2,and OsB_2 compounds in the ReB_2 structure

作     者：E.Deligoz K.Colakoglu Y.O.Ciftci 

作者机构：Department of PhysicsAksaray University68100AksarayTurkey Department of PhysicsGazi UniversityTeknikokullar06500AnkaraTurkey 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第10期

页      面：355-361页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

主　　题：ab initio calculations lattice dynamical properties thermodynamical properties diborides 

摘      要：Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient *** present results show that these compounds are dynamically stable for the considered *** temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also *** obtained results are in good agreement with the available experimental and theoretical data.