Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

doi:10.1134/S1063776115060151

Title: Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W)

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Abstract

The structural and electronic properties of metal silicides XSi{sub 2} (X = Cr, Mo, and W), which crystallize in tetragonal structure, are investigated systematically using the first-principle density functional theory. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground-state properties such as equilibrium lattice constants a{sub 0} and c{sub 0}, bulk modulus B, its pressure derivative B, B′, and the density of states at the Fermi level, N(E{sub F}), are calculated and compared with other experimental and theoretical results, showing good agreement. The calculated band structure indicates that XSi{sub 2} compounds are semimetallic in nature. From the present study, we predict the structural and electronic properties of CrSi{sub 2} in the tetragonal phase and indicate that CrSi{sub 2} is energetically more stable than MoSi{sub 2} and WSi{sub 2}. Analyzing the bonding properties of the three metal silicides, we observe that WSi{sub 2} has a strong covalent bonding due to W 5d electrons.

Authors:

Shugani, Mani ^[1]; Aynyas, Mahendra ^[2]; Sanyal, S. P. ^[3]

Sadhu Vaswani College, Bairagarh, Department of Physics (India)
C. S. A. Govt. P. G. College, Department of Physics (India)
Barkatullah University, Department of Physics (India)

Publication Date:: Wed Jul 15 00:00:00 EDT 2015

OSTI Identifier:: 22472195

Resource Type:: Journal Article

Journal Name:: Journal of Experimental and Theoretical Physics

Additional Journal Information:: Journal Volume: 121; Journal Issue: 1; Other Information: Copyright (c) 2015 Pleiades Publishing, Inc.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7761

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CHROMIUM SILICIDES; COMPARATIVE EVALUATIONS; COVALENCE; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONS; EQUATIONS OF STATE; FERMI LEVEL; GROUND STATES; LATTICE PARAMETERS; MOLYBDENUM SILICIDES; TETRAGONAL LATTICES; TUNGSTEN SILICIDES

Citation Formats


                    Shugani, Mani, Aynyas, Mahendra, and Sanyal, S. P. Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W).  United States: N. p., 2015. 
        Web.  doi:10.1134/S1063776115060151.

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                    Shugani, Mani, Aynyas, Mahendra, & Sanyal, S. P. Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W).  United States.  https://doi.org/10.1134/S1063776115060151

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                    Shugani, Mani, Aynyas, Mahendra, and Sanyal, S. P. 2015.  
        "Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W)".  United States.  https://doi.org/10.1134/S1063776115060151.

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@article{osti_22472195,

  title        = {Structural and electronic properties of XSi{sub 2} (X = Cr, Mo, and W)},

  author       = {Shugani, Mani and Aynyas, Mahendra and Sanyal, S. P.},

  abstractNote = {The structural and electronic properties of metal silicides XSi{sub 2} (X = Cr, Mo, and W), which crystallize in tetragonal structure, are investigated systematically using the first-principle density functional theory. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground-state properties such as equilibrium lattice constants a{sub 0} and c{sub 0}, bulk modulus B, its pressure derivative B, B′, and the density of states at the Fermi level, N(E{sub F}), are calculated and compared with other experimental and theoretical results, showing good agreement. The calculated band structure indicates that XSi{sub 2} compounds are semimetallic in nature. From the present study, we predict the structural and electronic properties of CrSi{sub 2} in the tetragonal phase and indicate that CrSi{sub 2} is energetically more stable than MoSi{sub 2} and WSi{sub 2}. Analyzing the bonding properties of the three metal silicides, we observe that WSi{sub 2} has a strong covalent bonding due to W 5d electrons.},

  doi          = {10.1134/S1063776115060151},

  url          = {https://www.osti.gov/biblio/22472195},
  journal      = {Journal of Experimental and Theoretical Physics},

  issn         = {1063-7761},

  number       = 1,

  volume       = 121,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2015},

  month        = {Wed Jul 15 00:00:00 EDT 2015}

}

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