Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Universidad Nacional Autónoma de México
2019
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| _version_ | 1876476026362527744 |
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| author | Ashish Pathak |
| author_facet | Ashish Pathak |
| contents | Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study Ashish Pathak Ingeniería First principles Chalcogenides Crystal structure Electronic structural The electronic structural and mechanical properties for hexagonal structure of unpolarized TiS2, TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature (θD) is higher for spin-polarized TiS2Cr. 2019 artículo científico 1665-6423 https://www.redalyc.org/articulo.oa?id=47471678007 https://www.redalyc.org/journal/474/47471678007/ https://www.redalyc.org/journal/474/47471678007/html/ https://www.redalyc.org/journal/474/47471678007/47471678007.epub https://www.redalyc.org/journal/474/47471678007/movil 10.22201/icat.16656423.2019.17.4.862 en http://www.redalyc.org/revista.oa?id=474 Journal of Applied Research and Technology application/pdf Universidad Nacional Autónoma de México Journal of Applied Research and Technology (México) Num.4 Vol.17 |
| format | Artículo científico |
| id | redalyc_47471678007 |
| institution | Redalyc |
| language | en |
| publishDate | 2019 |
| publisher | Universidad Nacional Autónoma de México |
| spellingShingle | Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study Ashish Pathak Ingeniería First principles Chalcogenides Crystal structure Electronic structural Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study Ashish Pathak Ingeniería First principles Chalcogenides Crystal structure Electronic structural The electronic structural and mechanical properties for hexagonal structure of unpolarized TiS2, TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature (θD) is higher for spin-polarized TiS2Cr. 2019 artículo científico 1665-6423 https://www.redalyc.org/articulo.oa?id=47471678007 https://www.redalyc.org/journal/474/47471678007/ https://www.redalyc.org/journal/474/47471678007/html/ https://www.redalyc.org/journal/474/47471678007/47471678007.epub https://www.redalyc.org/journal/474/47471678007/movil 10.22201/icat.16656423.2019.17.4.862 en http://www.redalyc.org/revista.oa?id=474 Journal of Applied Research and Technology application/pdf Universidad Nacional Autónoma de México Journal of Applied Research and Technology (México) Num.4 Vol.17 |
| title | Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
| topic | Ingeniería First principles Chalcogenides Crystal structure Electronic structural |
| url | https://www.redalyc.org/articulo.oa?id=47471678007 https://www.redalyc.org/journal/474/47471678007/ https://www.redalyc.org/journal/474/47471678007/html/ https://www.redalyc.org/journal/474/47471678007/47471678007.epub https://www.redalyc.org/journal/474/47471678007/movil |