42 citations · 55 across the 10 of their papers we have counts for
11 papers
A Combined Theoretical and Experimental Study of Oxygen Vacancies in CoO for Liquid-Phase Oxidation Catalysis
Amir Omranpour, Lea Kämmerer, Catalina Leiva-Leroy +12
In the present work, we investigate oxygen vacancies (V) in CoO, both in the bulk phase and under liquid-phase ethylene glycol oxidation, by combining theoreti…
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 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…
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…