%0 Journal Article
%T The electronic structure and thermodynamic properties of Mg2Sn from first-principles calculations<br>Mg2Sn电子结构及热力学性质的第一性原理计算
%A Liu Na-N
%A Song Ren-Bo
%A Sun Han-Ying
%A Du Da-Wei
%A <br>刘娜娜
%A 宋仁伯
%A 孙翰英
%A 杜大伟
%J 物理学报
%D 2008
%I 
%X Electronic structure, elastic constants and thermodynamic properties of Mg2Sn have been calculated by using the first-principles pseudopotential method. As shown by the calculated results, the band gap of Mg2Sn is 0.1198 eV. The linear response method is applied to determine the phonon dispersion relations and phonon density of states. The thermodynamic properties such as the constant-volume specific heat and Debye temperature are calculated. The calculated thermal conductivity is compared with the experimental data.
%K first-principles
%K electronic structure
%K elastic constants
%K thermodynamic properties<br>第一性原理，
%K 电子结构，
%K 弹性常数，
%K 热力学性质
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=3A0C1B9C31CF994E4BFF3983CF54EBE9&yid=67289AFF6305E306&vid=11B4E5CC8CDD3201&iid=708DD6B15D2464E8&sid=B0F4D5693C7377B0&eid=0673D465776D51AE&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=0