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    Article

    First principles study of structural, magnetic and electronic properties of half-metallic CrO2 under pressure

    A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method within the local-density approximation is used to calculate the total energy, lattice parameter, bulk modulus, magnetic moment, den...

    V. Srivastava, M. Rajagopalan, S. P. Sanyal in The European Physical Journal B (2008)

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    Article

    Structural and electronic properties of XSi2 (X = Cr, Mo, and W)

    The structural and electronic properties of metal silicides XSi2 (X = Cr, Mo, and W), which crystallize in tetragonal structure, are investigated systematically using the first-principle density functional theory...

    Mani Shugani, Mahendra Aynyas, S. P. Sanyal in Journal of Experimental and Theoretical Ph… (2015)