%A LIU Fu-ti1,2, CHENG Xiao-hong2, ZHANG Shu-hua3 %T First principles study of structure and thermodynamic properties of MgH2 %0 Journal Article %D 2012 %J JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE) %R %P 39-43 %V 47 %N 1 %U {http://lxbwk.njournal.sdu.edu.cn/CN/abstract/article_2211.shtml} %8 2012-01-20 %X

Based on the first principles electronic structure and thermodynamic properties of tetragonal MgH2 with pressures up 100GPa and temperatures up to 600K were studied with a quasi-harmonic Debye model. The volumes, equilibrium lattice parameter, energy gap were obtained, and the bulk modulus, heat capacity and entropy, Debye temperature and volume thermal expansion coefficient under different pressures and temperatures were successfully calculated.