4 papers · 1 filter
Octahedral dynamics and local symmetry in hybrid perovskite FAPbI3 under thermal excitation
H. Joshi, K. C. Bhamu, A. Shankar +2
Density Functional Theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the evolution of local motifs within the tetragonal phase of F…
Half-metallicity and anomalous Slater-Pauling behaviour in half-Heusler CrMnSb
Himanshu Joshi, Shradhanjali Dewan, Lalrin Kima +4
This study provides a first-principles insight into half-Heusler CrMnSb to understand its deviation from the conventional Slater-Pauling semiconducting behavior. CrMnSb, having a v…
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…
Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials
Himanshu Joshi, Mateusz Wlazło, Harshan Reddy Gopidi +1
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the prop…