COMPRESSIBILITY OF SODIUM AMIDE AND THE EFFECT OF PRESSURE ON ITS ELECTRONIC PROPERTIES

被引：1

作者：

Korabelnikov, D. V. ^{[1
]}

Fedorov, I. A. ^{[1
]}

Kravchenko, N. G. ^{[1
]}

Korabelnikova, E. Yu. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2023年 / 64卷 / 08期

基金：

俄罗斯科学基金会;

关键词：

sodium amide; density functional theory; pressure; compressibility; electron density; band gap; NEUTRON-DIFFRACTION; ELASTIC PROPERTIES; CRYSTALS; ANISOTROPY; PHASES;

D O I：

10.1134/S0022476623080103

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The effect of pressure on the structure and electronic properties of the alpha-phase of sodium amide is studied by ab initio calculations based on the density functional theory. Linear compressibilities of alpha-NaNH2 are calculated, and thus, the negative linear compressibility (-12 TPa-1) is found due to an increase in the angle(N-Na-N) angle with increasing pressure. Based on the quantum topological analysis of the electron density, interatomic interactions are investigated. Changes in alpha-NaNH2 band gaps under pressure are calculated using the hybrid functional.

引用

页码：1461 / 1469

页数：9

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