ELECTRONIC-STRUCTURE AND PHASE-TRANSITION IN MAGNESIUM SULFIDE

被引：20

作者：

LICHANOT, A ^{[1
]}

DARGELOS, A ^{[1
]}

LARRIEU, C ^{[1
]}

ORLANDO, R ^{[1
]}

机构：

[1] UNIV TURIN,DIPARTIMENTO CHIM INORGAN CHIM FIS & CHIM MAT,I-10125 TURIN,ITALY

来源：

SOLID STATE COMMUNICATIONS | 1994年 / 90卷 / 03期

关键词：

D O I：

10.1016/0038-1098(94)90339-5

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure of the zinc-blende (B3) and rock salt (B1) crystal phases of the magnesium sulphide has been studied at the ab initio periodic Hartree-Fock level. Binding energies, bulk modulus, Mulliken populations and band structure have been calculated and compared. At 0 K and P = 0 the B1 structure is less stable with respect to the B3 one by 0.25 eV. A phase transition B3 --> B1 is calculated to occur around 1 GPa.

引用

页码：189 / 193

页数：5

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