5 papers
A comprehensive first principles investigation of ABH type (A= Li,Na, and K; B= Al, and Si) double perovskite hydrides for high capacity hydrogen storage
R. Zosiamliana, Lalhriat Zuala, Shivraj Gurung +4
Recent breakthroughs in vacancy-ordered double perovskite hydride materials have underscored their significant potential for integration into next-generation high-capacity hydrogen…
2D MXene-Based Photocatalysts for Efficient Water Splitting and Hydrogen Evolution: A brief review
C. B. Subba, Prasad Mattipally, J. Sivakumar +4
Photocatalytic water splitting offers a viable and sustainable method for hydrogen production. MXenes, a class of 2D transition-metal carbides/nitrides, have emerged as potential p…
Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX (X = Cl, Br, and I) under applied pressure
Celestine Lalengmawia, R. Zosiamliana, Bernard Lalroliana +7
Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-fr…
A comprehensive study of electronic and piezoelectric properties of Li-based Tin-halide perovskites from GGA and Meta-GGA
Celestine Lalengmawia, Zosiamliana Renthlei, Shivraj Gurung +7
Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorpo…
Phase Transition and Magnetic Suppression in Heusler Alloy IrMnAl
Himanshu Joshi, Amel Laref, A. Yvaz +1
This study conducts a comprehensive first-principles investigation of the IrMnAl Heusler alloy, highlighting its magnetic properties and assessing the effects of pressure-induced p…