THE SELF-CONSISTENT BAND-STRUCTURE AND TOTAL ENERGY CALCULATION FOR NBN BY LMTO METHOD

被引：6

作者：

ALEKSEEV, ES

TATARCHENKO, AF

机构：

[1] High Pressure Physics Institute, Academy of Science of USSR Troitsk, Moscow region

来源：

SOLID STATE COMMUNICATIONS | 1990年 / 73卷 / 08期

关键词：

D O I：

10.1016/0038-1098(90)91050-Q

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The self-consistent band structure is calculated for two structures of niobium nitride (hexagonal one and NaCl-type structure). The dependence of total energy on volume is calculated for these structures. The difference of equilibrium volumes of these structure is about 1%. The total energy for hexagonal structure is 0.1 Ry less that for NaCl-type structure. It is clear from the band structures and density of states that NbN in hexagonal structure has semi metallic properties and in NaCl-type structure has metallic ones. © 1990.

引用

页码：569 / 571

页数：3

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