7 papers · 1 filter
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…
First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications
Ashwani Kumar, Shyam Lal Gupta, Sumit Kumar +2
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler all…
First-principles investigation of multifaceted properties; lattice dynamic, structural stability, mechanical, electronic, magnetic and thermodynamic response of Alkali metals-based semi Heusler alloys
Diwaker, Shyam L. Gupta, Anupam +3
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimati…
Spin-polarized DFT calculations for physical properties of novel KVSb half-Heusler compound for spintronic and thermodynamic applicability
Ashwani Kumar, Anupam, Shyam L. Gupta +3
In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing densi…
Effects of metals (X = Pd, Ag, Cd ) on structural, electronic, mechanical, thermoelectric and hydrogen storage properties of LiXH perovskites
Anupam, Shyam Lal Gupta, Sumit Kumar +3
Using the WIEN2K code, the hydrogen storage capabilities of lithium compositions like LiXH (X = Pd, Ag, Cd) hydrides are examined. Structural, electrical, mechanical, thermoele…