MODELING OF HALF-HEUSLER CRYSTALS WITH THE CHALCOPYRITE STRUCTURE: Li2MgZnX2 (X = N, P, As, Sb)

被引：1

作者：

Basalaev, Yu. M. ^{[1
]}

Starodubtseva, M. V. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2016年 / 57卷 / 08期

关键词：

chalcopyrite; half-Heusler compound; band structure; electron density; deformation density; chemical bond; DENSITY;

D O I：

10.1134/S0022476616080023

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A model of Li2MgZnX2 half-Heusler compounds with the chalcopyrite structure is considered. The electronic structure is studied from first principles, showing that Li2MgZnX2 are direct-gap crystals, except for pseudo-direct-gap Li2MgZnP2, with a band gap of 2.7 eV, 2.2 eV, 3.3 eV, and 2.5 eV for X = N, P, As, and Sb, respectively. The band structure and chemical bonding in the model crystals are found to be similar to those in LiMgX and LiZnX half-Heusler crystals. Total electron density and deformation electron density distributions are obtained. It is found that Mg-X and Zn-X ionic-covalent bonds are stronger than Li-X ionic bonds in Li2MgZnX2 crystals, which allows Li atoms to move in the space between MgX4 and ZnX4 cation tetrahedra.

引用

页码：1499 / 1504

页数：6

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