23 citations · 54 across the 6 of their papers we have counts for
6 papers
Phase stability of cation-doped LiMnO]{Phase stability of cation-doped LiMnO within the GGA+U approximation
N. N. Shukla, S. Shukla, R. Prasad +1
First principles density functional theory calculations within the GGA+U approximation were performed for LiMnMO, a candidate cathode material for lithium-ion bat…
Quantum well states in Fe/Nb(001) multilayers: First principles study
Nitya Nath Shukla, A. Sen, R. Prasad
We present a first-principles study to understand the phenomena of interlayer exchange coupling in Fe/Nb multilayers using the linearized-muffin-tin-orbitals method within the gene…
Electronic Structure of LiMnO: A Comparative Study of the LSDA and LSDA+U methods
Nitya Nath Shukla, R. Prasad
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO has been carried out using the full-potential linearized augmented plane-wave…
Sample dependence of the structural, vibrational, and electronic properties of a-Si:H: A density-functional-based tight-binding study
Ranber Singh, S. Prakash, Nitya Nath Shukla +1
The sample dependence of various properties of hydrogenated amorphous silicon (-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional…
Energy Functional dependence of exchange coupling and magnetic properties of Fe/Nb multilayers
Nitya Nath Shukla, R. Prasad
We present an calculation of the exchange coupling for Fe/Nb multilayers using the self-consistent full-potential linearized augmented-plane wave (FLAPW) me…
Metal-insulator transitions in tetrahedral semiconductors under lattice change
Shailesh Shukla, Deepak Kumar, Nitya Nath Shukla +1
Although most insulators are expected to undergo insulator to metal transition on lattice compression, tetrahedral semiconductors Si, GaAs and InSb can become metallic on compressi…