Theory of bonding of transition metals to nontransition metals

First-principles study of structural, electronic and elastic properties of Nb4AlC3

“…6. An important feature is the existence of a pseudo gap in the DOS in the vicinity of the Fermi level, which is an indication for stability [26]. Car- bon does not contribute to the DOS at the Fermi level and therefore is not involved in the conduction properties.…”

Calculations of the atomic and the electronic structures of 4d-transition-metal nitrides

“…Several authors have presented results of electronicstructure calculations for 4d-transition-metal-nitrides (TMN) from different view points [2][3][4][5]. Theoretically, the cohesive properties of NaCl-type structure nitrides of the 4d-transitionmetals have been performed by Gelatt et al [2] with use of the augmented-spherical-wave method. Their emphasis is on the contribution of the various electron states to the bonding properties.…”

“…Because of interesting magnetic, superconducting, mechanical, and structural properties, they are materials of fundamental importance for magnetic storage devices, superconductors and in the semiconductor industry [1,2]. Several authors have presented results of electronicstructure calculations for 4d-transition-metal-nitrides (TMN) from different view points [2][3][4][5]. Theoretically, the cohesive properties of NaCl-type structure nitrides of the 4d-transitionmetals have been performed by Gelatt et al [2] with use of the augmented-spherical-wave method.…”

Electronic structure and magnetic properties of RMnX (R = Mg, Ca, Sr, Ba, Y; X = Si, Ge) studied by KKR method

“…l-like DOS (seen on the R and Mn sites). They should be considered as the 'tails' of the X s-states and their role in bond formation can be neglected [19,20,21]. Moreover, we can note that the energy localization of the s-states increases when the size of the R element increases from Mg to Ba (Fig.…”