STUDY OF MgO UNDER PRESSURE STRUCTURAL AND ELECTRONIC PROPERTIES

被引：0

作者：

Benkrima, Yamina ^{[1
]}

Achouri, Abderrahim ^{[2
]}

Belfennache, Djamel ^{[3
]}

Yekhlef, Radhia ^{[3
]}

Hocine, Naim ^{[4
]}

机构：

[1] Ecole Normale Super Ouargla, Ouargla 30000, Algeria

[2] Univ Ouargla, Fac Math & Sci Matiere, Lab Dev energies nouvelles & renouvelables zones a, Ouargla 30000, Algeria

[3] Res Ctr Ind Technol CRTI, POB 64, Algiers 16014, Algeria

[4] Univ Sci & Technol Oran, Oran 31024, Algeria

来源：

EAST EUROPEAN JOURNAL OF PHYSICS | 2023年 / 02期

关键词：

MgO; Siesta; Structural Properties; Electronic Properties; Pressure; 1ST-PRINCIPLES; STATE;

D O I：

10.26565/2312-4334-2023-2-23

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants and energy gap at 0 pressure, which are consistent with previous results. The effect of pressure on the energy gap and the size of the primary cell as well as the dielectric constant were studied. The study also revealed that the (B4) phase can move to the (B2) phase at the pressure of 45.86 GPa and from the h-MgO phase to the (B2) phase at 70 GPa.

引用

页码：215 / 220

页数：6

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