Study of MgO Under Pressure Structural and Electronic Properties-Reference-Cited by-同舟云学术

Study of MgO Under Pressure Structural and Electronic Properties

Published:2023-06-02 Issue:2 Volume: Page:215-220
ISSN:2312-4539
Container-title:East European Journal of Physics
language:
Short-container-title:East Eur. J. Phys.

Author:

Benkrima Yamina^ORCID,Achouri Abderrahim,Belfennache Djamel^ORCID,Yekhlef Radhia,Hocine Naim

Abstract

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.

Publisher

V. N. Karazin Kharkiv National University

Subject

General Physics and Astronomy,General Materials Science

Reference34 articles.

1. C. Zhang, Y. Li, J. Zhao, and Z. He, “Sulfidation performance of MgO-modified calcium-based waste from calcium looping: Experimental and density functional theory study,” J. Environ. Chem. Eng. 10(3), 108039 (2022). https://doi.org/10.1016/j.jece.2022.108039

2. H. Liu, T. Han, Q. Li, B. Sun, and C. Wang, “Novel microstructures inducing an excellent combination of strength and elongation in in-situ MgO/AZ31 composites,” Compos. Struct. 294, 115770 (2022). https://doi.org/10.1016/j.compstruct.2022.115770

3. Y. Wang, K. Huo, X. Meng, D. Cai, B. Wang, and J. Liu. “MgO recycling in l-lactic acid fermentation and effects of the reusable alkaline neutralizer on Lactobacillus rhamnosus: From process integration to transcriptome analysis,” LWT, 163, 113616 (2022). https://doi.org/10.1016/j.lwt.2022.113616.

4. A. Taşer, M.E. Güldüren, and H. Güney, “Fe doping effects in MgO thin films grown with SILAR technique,” Mater. Chem. Phys. 272, 124993 (2021). https://doi.org/10.1016/j.matchemphys.2021.124993

5. Z. Song, B. Zhao, Q. Wang, and P. Cheng, “Steering reduction and decomposition of peroxide compounds by interface interactions between MgO thin film and transition-metal support,” Appl. Surf. Sci. 459, 812-821 2018). https://doi.org/10.1016/j.apsusc.2018.08.071.