Browsing Journal Articles by Subject "C. Ab initio calculations"
Now showing items 1-2 of 2
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First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
(Elsevier Ltd., 2013-12)The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were ... -
Theoretical investigations of NiTiSn and CoVSn compounds
(Elsevier Ltd., 2012-08)The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants ...