Stability of 2D Alkaline-Earth Metal Silicides, Germanides and Stannides

被引：6

作者：

Alekseev, A. Yu ^{[1
]}

Chernykh, A. G. ^{[1
]}

Filonov, A. B. ^{[1
]}

Migas, D. B. ^{[1
,2
]}

Skorodumova, N., V ^{[3
,4
]}

机构：

[1] Belarusian State Univ Informat & Radioelect, P Browka 6, Minsk 220013, BELARUS

[2] Natl Res Nucl Univ MEPhI, Moscow Engn Phys Inst, Kashirskoe Shosse 31, Moscow 115409, Russia

[3] Royal Inst Technol KTH, Dept Mat & Engn, Multiscale Mat Modelling, SE-10044 Stockholm, Sweden

[4] Uppsala Univ, Dept Phys & Astron, Box 516, SE-75121 Uppsala, Sweden

来源：

INTERNATIONAL JOURNAL OF NANOSCIENCE | 2019年 / 18卷 / 3-4期

基金：

瑞典研究理事会;

关键词：

2D crystal; silicide; germanide; stannide; stability; total energy; phonon dispersion; SR; BA; SI;

D O I：

10.1142/S0219581X19400131

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

By means of ab initio calculations, we have estimated stability of 2D Me2X (Me = Mg, Ca, Sr, Ba and X = Si, Ge, Sn) in the T and Td phases, which are similar to the ones of 2D transition metal chalcogenides, in addition to their phonon spectra. The T phase is found to be more stable for 2D Ca2X, Sr2X and Ba2X, whereas the Td phase is predicted to be the ground state for 2D Mg2X. We have also discussed that imaginary frequencies in the calculated phonon spectra of 2D Me2X, which appeared in the vicinity of the Gamma point, were not necessarily associated with the dynamic instability.

引用

页数：4

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