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

共 50 条

[1] First principles study of the electronic properties of MgO under pressure
Zhou, Cui
Liu, Zhiqiang
Kang, Rui
Huang, Yue
Wang, Qingbo
[J]. PROCEEDINGS OF THE 2015 INTERNATIONAL CONFERENCE ON MATERIALS, ENVIRONMENTAL AND BIOLOGICAL ENGINEERING, 2015, 10 : 553 - 556
[2] Structural and electronic properties of GeTe under pressure: ab initio study
Yang, Y. L.
[J]. MATERIALS TECHNOLOGY, 2013, 28 (06) : 305 - 309
[3] ELECTRONIC AND OPTICAL PROPERTIES OF PERFECT MgO AND MgO WITH F CENTER UNDER HIGH PRESSURE
Zhang, J.
Zeng, Z.
[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2013, 24 (08):
[4] HIGH-PRESSURE BEHAVIOR OF MGO - STRUCTURAL AND ELECTRONIC-PROPERTIES
CHANG, KJ
COHEN, ML
[J]. PHYSICAL REVIEW B, 1984, 30 (08): : 4774 - 4781
[5] The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
Mei, Aaron
Luo, Xuan
[J]. RSC ADVANCES, 2019, 9 (07) : 3877 - 3883
[6] Structural and Electronic Properties of Po under Hydrostatic Pressure
Rubio-Ponce, A.
Morales, J.
Olguin, D.
[J]. ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, 2012, 22 : 119 - 127
[7] The structural and electronic properties of sulfur under high pressure
Nishikawa, A
Niizeki, K
Shindo, K
[J]. PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1999, 211 (01): : 373 - 378
[8] Structural, electronic and optical properties of AgI under pressure
Amrani, B.
Ahmed, Rashid
Hassan, F. El Haj
Reshak, Ali H.
[J]. PHYSICS LETTERS A, 2008, 372 (14) : 2502 - 2508
[9] Structural and electronic properties of liquid InAs under pressure
Shimojo, F.
Miyata, Y.
Sugahara, T.
Hattori, T.
Tsuji, K.
[J]. 13TH INTERNATIONAL CONFERENCE ON LIQUID AND AMORPHOUS METALS, 2008, 98
[10] STRUCTURAL AND ELECTRONIC-PROPERTIES OF INSB UNDER PRESSURE
GUO, GY
CRAIN, J
BLAHA, P
TEMMERMAN, WM
[J]. PHYSICAL REVIEW B, 1993, 47 (09): : 4841 - 4848

← 1 2 3 4 5 →