氟化镁的物理性质：FPLAPW方法

IF 1.3 4区材料科学 Q3 CRYSTALLOGRAPHY

Phase Transitions Pub Date : 2023-06-16 DOI:10.1080/01411594.2023.2223335

Abdeldjalil Arroussi, M. Ghezali, Abdelbasset Baida, Belkacem Mahfoud, B. Amiri

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引用次数: 0

摘要

摘要：MgF2是一种对从UV到IR的全光谱透明的化合物，是UV应用的良好候选者。采用线性化全势自洽平面波（FLAPW）方法，结合Wu-Cohen广义梯度近似（WC-GGA）和修正的Becke–Johnson势，研究了材料可能结晶的三相中MgF2化合物的结构、光学、电子和弹性性质。最显著的是三相在所有级别（间隙、光学常数）的性质之间的相似性。将我们的研究结果与文献进行比较表明，两者之间存在很大的一致性。

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Physical properties of magnesium ﬂuoride: FPLAPW Approach

ABSTRACT MgF2 is a compound that is transparent to the full spectrum from UV to IR and is a good candidate for UV applications. Structural, optical, electronic and elastic properties of MgF2 compounds in the three phases in which our materials may crystallize have been studied using the linearized full potential self-consistent plane wave (FLAPW) method with Wu-Cohen generalized gradient approximation (WC-GGA) and modified Becke–Johnson potentials. The most remarkable is the similarity between the properties of the three phases at all levels (gaps, optical constants). A comparison of our outcomes with the literature indicates great agreement.

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来源期刊

Phase Transitions 物理-晶体学

CiteScore

3.00

自引率

6.20%

发文量

审稿时长

1.4 months

期刊介绍： Phase Transitions is the only journal devoted exclusively to this important subject. It provides a focus for papers on most aspects of phase transitions in condensed matter. Although emphasis is placed primarily on experimental work, theoretical papers are welcome if they have some bearing on experimental results. The areas of interest include: -structural phase transitions (ferroelectric, ferroelastic, multiferroic, order-disorder, Jahn-Teller, etc.) under a range of external parameters (temperature, pressure, strain, electric/magnetic fields, etc.) -geophysical phase transitions -metal-insulator phase transitions -superconducting and superfluid transitions -magnetic phase transitions -critical phenomena and physical properties at phase transitions -liquid crystals -technological applications of phase transitions -quantum phase transitions Phase Transitions publishes both research papers and invited articles devoted to special topics. Major review papers are particularly welcome. A further emphasis of the journal is the publication of a selected number of small workshops, which are at the forefront of their field.