SIMULATION OF ELECTRONIC STRUCTURES OF Hg-IV-V2COMPOUNDS

被引：6

作者：

Basalaev, Yu M. ^{[1
]}

Basalaeva, M. Yu ^{[2
,3
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

[2] RUDN Univ, Moscow, Russia

[3] Astrophys Sch Trajectory, Moscow, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2020年 / 61卷 / 07期

关键词：

chalcopyrite; HgCV2; HgSiV2; HgGeV2; HgSnV2; pnictides; AB-INITIO; BAND-GAP; CRYSTAL;

D O I：

10.1134/S0022476620070021

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Isoelectronic series of Hg-IV-V-2(IV = C, Si, Ge, Sn; V = N, P, As, Sb) crystals with chalcopyrite lattice are studied and their crystal structure parameters are determined using density functional theory. The energy band spectra and deformation density maps of valence electrons are first obtained and serial dependences are revealed for the first time in the generalized gradient approximation (GGA) using the CRYSTAL code.

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页码：1007 / 1016

页数：10

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