Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study
Abstract 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.
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Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología
2019
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oai:scielo:S1665-642320190004003022021-02-23Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles studyPathak,Ashish Chalcogenides First-principles Crystal structure Electronic structural Mechanical properties Abstract 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.info:eu-repo/semantics/openAccessUniversidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y TecnologíaJournal of applied research and technology v.17 n.4 20192019-08-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1665-64232019000400302en10.22201/icat.16656423.2019.17.4.862 |
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Pathak,Ashish Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
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Pathak,Ashish |
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Pathak,Ashish |
| title |
Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
| title_short |
Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
| title_full |
Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
| title_fullStr |
Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
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Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study |
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effect of cr on electronic and mechanical properties of tis2 compound: a first-principles study |
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Abstract 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. |
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Universidad Nacional Autónoma de México, Instituto de Ciencias Aplicadas y Tecnología |
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2019 |
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http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S1665-64232019000400302 |
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AT pathakashish effectofcronelectronicandmechanicalpropertiesoftis2compoundafirstprinciplesstudy |
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