压力对正交WP的电子、机械和动力学性能的影响

IF 1 Q3 MULTIDISCIPLINARY SCIENCES
C. Tayran, M. Çakmak
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引用次数: 0

摘要

利用密度泛函理论,介绍了MnP型WP在0~50GPa静水压力下的结构、力学、电子和动力学特性。晶格常数、体积值和键长随着压力的增加而减小。电子能带结构的结果表明,WP在压力作用下保持了其金属特性。在压力作用下,电子能带结构在Y–Γ和Γ–X对称点上移。态的部分密度表明,杂化发生在W-d和P-P轨道之间,并且W–d轨道在所有压力下都占主导地位。结果表明,WP的力学性能随着压力的增加而提高。此外,WP在压力下变得更具延展性。根据声子色散,研究了WP在压力作用下的动力学稳定性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Effect of pressure on electronic, mechanical, and dynamic properties for orthorhombic WP
The structural, mechanical, electronic, and dynamic features of MnP-type WP have been presented under 0-50 GPa hydrostatic pressure utilizing density functional theory. The lattice constants, values of volume, and bond lengths are decreased with increasing pressure. It is found that the results of electronic band structures show that WP preserves its metallic feature under the pressure. The electronic band structures are shifted up in Y–Γ and Γ–X symmetry points under pressure. The partial density of the states indicates that hybridization occurs between W-d and P-p orbitals and also W–d orbital is dominated at all pressures. It is obtained that the mechanical properties of WP are increased with the increasing pressure. Additionally, the WP becomes more ductile under pressure. According to phonon dispersions, it is investigated that WP is dynamically stable under pressure.
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来源期刊
gazi university journal of science
gazi university journal of science MULTIDISCIPLINARY SCIENCES-
CiteScore
1.60
自引率
11.10%
发文量
87
期刊介绍: The scope of the “Gazi University Journal of Science” comprises such as original research on all aspects of basic science, engineering and technology. Original research results, scientific reviews and short communication notes in various fields of science and technology are considered for publication. The publication language of the journal is English. Manuscripts previously published in another journal are not accepted. Manuscripts with a suitable balance of practice and theory are preferred. A review article is expected to give in-depth information and satisfying evaluation of a specific scientific or technologic subject, supported with an extensive list of sources. Short communication notes prepared by researchers who would like to share the first outcomes of their on-going, original research work are welcome.
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