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Lattice dynamical and thermodynamical properties of ReB_2,RuB_2,and OsB_2 compounds in the ReB_2 structure 被引量:1
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作者 e.deligoz K.Colakoglu Y.O.Ciftci 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第10期355-361,共7页
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 approximation.The present results show ... 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 approximation.The present results show that these compounds are dynamically stable for the considered structure.The temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also presented.The obtained results are in good agreement with the available experimental and theoretical data. 展开更多
关键词 ab initio calculations lattice dynamical properties thermodynamical properties DIBORIDES
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