{"title":"Effect of pressure on electronic, mechanical, and dynamic properties for orthorhombic WP","authors":"C. Tayran, M. Çakmak","doi":"10.35378/gujs.1122891","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":12615,"journal":{"name":"gazi university journal of science","volume":" ","pages":""},"PeriodicalIF":1.0000,"publicationDate":"2022-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"gazi university journal of science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.35378/gujs.1122891","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.