41 citations · 123 across the 5 of their papers we have counts for
5 papers
Electronic origin of the anomalous segregation behavior of Cr in Fe-rich Fe-Cr alloys
Maximilien Levesque, Michèle Gupta, Raju P. Gupta
The energy of segregation of Cr from the bulk to the topmost surface layer in dilute Fe-Cr alloys is endothermic but small. On the other hand, the segregation energy from the bulk…
Effect of surface hydrogen on the anomalous surface segregation behavior of Cr in Fe-rich Fe-Cr alloys
Michèle Gupta, Raju P. Gupta, Maximilien Levesque
The segregation behavior of Cr in dilute Fe-Cr alloys is known to be anomalous since the main barrier for surface segregation of Cr in these alloys arises not from the topmost surf…
Cohesion of BaReH and BaMnH: Density Functional Calculations and Prediction of (MnH Salts
D. J. Singh, M. Gupta, R. Gupta
Density functional calculations are used to calculate the structural and electronic properties of BaReH and to analyze the bonding in this compound. The high coordination in Ba…
Stability and electronic structure of the complex KPtCl structure-type hydrides
S. V. Halilov, D. J. Singh, M. Gupta +1
The stability and bonding of the ternary complex KPtCl structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by…
Weighted Density Approximation Description of Insulating YH and LaH
Zhigang Wu, R. E. Cohen, D. J. Singh +2
Density functional calculations within the weighted density approximation (WDA) are presented for YH and LaH. We investigate some commonly used pair-distribution functions…