6 papers · 1 filter
Density Functional Theory Analysis of Na3AgO: Assessing its Viability as a Sustainable Material for Solar Energy Applications
Vipan Kumar, Shyam Lal Gupta, Sumit Kumar +3
This study mainly emphasis the fascinating features of inverse perovskites Na3AgO using density functional theory (DFT). Inverse perovskite (IP) Na3AgO structural features have bee…
Thermoelectric Potential of NaVAs Half-Heusler Alloy: Insights from Ab-initio Calculations
Rajinder Singh, Shyam Lal Gupta, Sumit Kumar +3
This work presents a comprehensive investigation of the HH alloy NaVAs using first - principles methods, emphasizing its potential applications in various fields, including spintro…
Exploring PdCrAs Half-Heusler Alloy for Sustainable Energy Solutions: An Ab-initio Study
Rajinder Singh, Shyam Lal Gupta, Sumit Kumar +3
This work presents a comprehensive investigation of the HH alloy PdCrAs using first - principles methods, highlighting its potential applications in various fields, including spint…
Computational insights into Cobalt-based novel half-Heusler alloy for sustainable energy applications
Sumit Kumar, Diwaker, Ashwani Kumar +4
The quest for efficient and sustainable green energy solutions has led to a growing interest in half Heusler alloys, particularly for thermoelectric and spintronic applications. Th…
Computational Studies of NaVTe Half Heusler Alloy for Green Energy Applications
Sumit Kumar, Ashwani Kumar, Anupam +2
To lessen the quick depletion of fossil fuels and the resulting environmental harm, it is necessary to investigate effective and eco-friendly materials that can convert lost energy…
First-principle screening of structural, electronic and hydrogen storage properties of Vanadium based hydride perovskites XVH (X = Li, K)
Anupam, Shyam Lal Gupta, Sumit Kumar +3
V-based XVH (X = Li,K) hydrides perovskites are investigated for their hydrogen storage capacity using the WIEN2K code. To verify the stability of these hydrides, first-princip…