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基于第一性原理的Mg_2Sn和Mg_2Ge半导体热力学性质研究

Study of thermodynamic properties of Mg_2Sn and Mg_2Ge from first-principles calculations
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摘要 目的计算Mg2Sn和Mg2Ge半导体热力学性质。方法采用基于第一性原理的赝势平面波方法。结果计算了Mg2Sn和Mg2Ge的等容比热、德拜温度等热力学性质并确定了声子色散曲线,计算结果可以和实验值很好的符合。结论采用第一性原理研究材料的宏观和微观性质是合理可信的计算方法。 Aim To calculate the thermodynamic properties of Mg2Sn and Mg2Ge. Methods By using the first-principles pseudopotential plane wave method, the linear response method is applied to determine the phonon dispersion relations. Results The thermodynamic properties such as the constant-volume specific heat and Debye temperature are calculated, meanwhile phonon dispersion curves are determined. The calculated results are in good agreement with the experimental data. Conclusion It is reasonable and reliable to apply the first-principles calculations for investigating macroscopic and microscopic properties of materials.
作者 常少梅
出处 《宝鸡文理学院学报(自然科学版)》 CAS 2010年第2期47-49,共3页 Journal of Baoji University of Arts and Sciences(Natural Science Edition)
基金 陕西省教育厅基金项目(08JK216) 宝鸡文理学院重点项目(ZK08112)
关键词 第一性原理 热力学性质 半导体 first-principles calculations thermodynamic properties semi-conductor
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参考文献10

  • 1JELINEK F J,SHICHKELL W D,GERSTEIN B C.Thermal study of group Ⅱ-Ⅳ semiconductors-Ⅱ.Heat capacity of Mg2Sn in the range 5~300 K[J].J Phys Chem Solids,1967,28(2):267-270.
  • 2GERSTIN B C,CHUNG P L,DANIDLSON G C.Thermal study of group Ⅱ-Ⅳ semiconductors-Ⅰ.Heat capacity of Mg2Ge in the range 5~300 K[J].J Phys Chem Solids,1966,27(6/7):1161-1165.
  • 3DAVIS L C,WHITTEN W B,DAN1ELSON G C.Elastic constants and calculated lattice vibration frequencies of Mg2Sn[J].J Phys Chem Solids,1966,28(3):439-447.
  • 4刘娜娜,宋仁伯,孙翰英,杜大伟.Mg2Sn电子结构及热力学性质的第一性原理计算[J].物理学报,2008,57(11):7145-7150. 被引量:26
  • 5TANI J,KIDO H.Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations[J].Comp Mater Sci,2008,42(3):531-536.
  • 6BUCHENAUER C J,CARDONA M.Raman scattering in Mg2Si,Mg2Ge,and Mg2Sn[J].Phys Rev B,1971,3(8):2504-2507.
  • 7MARLO M,MILMAN V.Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals[J].Phys Rev B,2000,62(4):2899-2907.
  • 8PERDEW J P,BURKE K,ERNZERHOF M.Generalized gradient approximation made simple[J].Phys Rev Lett,1996,77(18):3865-3868.
  • 9FISCHER T H,ALMLOF J.General methods for geometry and wave function optimization[J].J Phys Chem,1992,96(24):9768-9774.
  • 10MCWILLIAMS D,LYNCH D W.Infrared reflectivities of magnesium silicide,germanide,and stannide[J].Phys Rev,1963,130(6):2248-2252.

二级参考文献15

  • 1Song R B, Aizawa T, Yamamoto A, Obare T 2005 Journal of Metastable and Nanocrystalline Materials 24-25 347
  • 2Martin J J 1972 J. Phys. Chem. Solids 33 1139
  • 3Jun-ichi Tani, Hiroyasu Kido 2008 Intermetallics 16 418
  • 4Auyang M Y 1968 Phys. Rev. 28 1358
  • 5Seouler W J 1969 Phys. Rev. 158 1353
  • 6Davis L C, Whitten W B, Dielsin G C 1967 J. Phys. Chem Solids 28 439
  • 7Kearney R J 1970 J. Phys. Chem. Solids 3 1085
  • 8Sfivastava G P, Weaire D 1987 Adv. Phys. 26 463
  • 9Davis L C, Whitten W B, Danielson G C 1967 J. Phys. Chem. Solids 28 439
  • 10Voigt W 1928 Lehrbuch der Kristallphysik ( Leipzig: Taubner)

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