85 citations · 347 across the 21 of their papers we have counts for
21 papers
Delineating the role of ripples on thermal expansion of honeycomb materials:graphene, 2D-h-BN and monolayer(ML)-MoS2
P. Anees, M. C. Valsakumar, B. K. Panigrahi
We delineated the role of thermally excited ripples on thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS2), by explicitly carrying…
Phase stability and lattice dynamics of ammonium azide under hydrostatic compression
N. Yedukondalu, G. Vaitheeswaran, P. Anees +1
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculation…
High Pressure Structural Stability, and Optical Properties of Scheelite type ZrGeO and HfGeO X-ray Phosphor Hosts
G. Shwetha, V. Kanchana, K. Ramesh Babu +2
\emph{Ab-initio} calculations were performed on the scheelite type MGeO (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studi…
Thermoelectric properties of marcasite and pyrite FeX(X=Se,Te): A first principle study
Vijay Kumar Gudelli, V. Kanchana, G. Vaitheeswaran +2
Electronic structure and thermoelectric properties of marcasite (m) and synthetic pyrite (p) phases of FeX (X=Se,Te) have been investigated using first principles density funct…
Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study
Vijay Kumar Gudelli, V. Kanchana, S. Appalakondaiah +2
First principles calculations were carried out to study the phase stability and thermoelectric properties of the naturally occurring marcasite phase of FeS at ambient condition…
Incorporation of surface correction and anharmonic correction to vacancy formation energy for nickel and copper: bridging the gap between Density Functional Theory and experiment
Prithwish K. Nandi, M. C. Valsakumar
Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for thes…