STRUCTURAL, BONDING, AND ELECTRONIC-PROPERTIES OF IIA-IV ANTIFLUORITE COMPOUNDS

被引：102
作者：
CORKILL, JL
COHEN, ML
机构：
[1] UNIV CALIF BERKELEY, DEPT PHYS, BERKELEY, CA 94720 USA
[2] LAWRENCE BERKELEY LAB, DIV MAT SCI, BERKELEY, CA 94720 USA
来源：
PHYSICAL REVIEW B | 1993年 / 48卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.48.17138
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We have studied the electronic and structural properties of the antifluorite compounds Mg2X (X= Si, Ge, Sn), Be2C, and hypothetical compounds Mg2C and Be2Si using the first-principles pseudopotential total energy method. Five of the compounds are small-gap semiconductors, while Be2Si is a metal. Calculated lattice constants agree well with experiment for the four known compounds, but are consistently a few percent smaller than the reported values. The bulk moduli of this group of materials follow a semiempirical formula for B0 to within approximately 5%. Bulk moduli calculated from first principles, corrected for the underestimation of the lattice constant, agree well with the available experimental values.
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页码：17138 / 17144
页数：7
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