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Tags: density functional theory, Silica, Ab-initio MD, physical properties


Das, P.K., Chowdhury, A., Mandal, N., Arya, A. (2016) First-principles characterisation of the pressure-dependent elastic anisotropy of SnOpolymorphs, Phil. Mag. 96:18, 1861.doi:10.1080/14786435.2016.1177228

Das, P.K., Mandal, N., Arya, A., (2017) Effects of Fe substitution on B3-B1 phase transition and structural, vibrational, and electronic properties of ZnS from DFT calculations, J. Appl. Phys.121, 08510. doi: 10.1063/1.4976813

Das, P.K., Mandal, N., Arya, A., (2017) Effects of cation ordering on the elastic and electronic properties of Mg-Fe silicate phases at high pressures, Journal of Applied Physics 122, 225107. doi: 10.1063/1.5001884

  • Mondal, SK; Das, Pratik Kumar; Mandal, N & Arya, A (2020). A novel approach to the structural distortions of U/Th snub-disphenoids and their control on zircon → reidite type phase transitions of U1−xThxSiO4. J. Phys. Condensed Mat. 32, 145401. Journal of Physics: Condensed Matter.  ISSN 0953-8984.
  • Das, Pratik Kumar; Mohn, Chris Erik; Trønnes, Reidar G & Brodholt, John Peter (2019). Das PK, Mohn CE, Trønnes RG, Brodholt JP, 2019: Silica phase transitions at lowermost mantle and core conditions. Goldschmidt Conf. Abstr. 02e-We-1730.. Goldschmidt Conf. Abstr..
Published Jan. 7, 2019 12:00 PM - Last modified July 29, 2019 3:53 PM