Comprehensive ab-initio calculations of AlNiX (X= P, As and Sb) half-Heusler compounds: stabilities and applications as green energy resources
The objective of this work is to explore structural, mechanical and thermal stability including
electronic, optical and thermoelectric properties of state-of-the-art AlNiX (X= P, As and Sb) …
electronic, optical and thermoelectric properties of state-of-the-art AlNiX (X= P, As and Sb) …
First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications
In the present work, we have studied structural, electronic, optical and thermoelectric
properties of Rb based state-of-the-art materials RbYZ (Y= Be, Mg, Ca, Sr and Ba; Z= P, As …
properties of Rb based state-of-the-art materials RbYZ (Y= Be, Mg, Ca, Sr and Ba; Z= P, As …
Mixed Stochastic-Deterministic Approach for Many-Body Perturbation Theory Calculations
We present an approach for GW calculations of quasiparticle energies with quasiquadratic
scaling by approximating high-energy contributions to the Green's function in its Lehmann …
scaling by approximating high-energy contributions to the Green's function in its Lehmann …
Unveiling the Catalytic Potential of Topological Nodal-Line Semimetal AuSn4 for Hydrogen Evolution and CO2 Reduction
In recent years, the correlation between the existence of topological electronic states in
materials and their catalytic activity has gained increasing attention, due to the exceptional …
materials and their catalytic activity has gained increasing attention, due to the exceptional …
Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X= N, P) half Heusler compounds
The plethora of properties associated with half Heusler compounds has made them apposite
materials for functional applications significantly in thermoelectrics, solar harvesting …
materials for functional applications significantly in thermoelectrics, solar harvesting …
Quasi-2D Carrier Transport in KMgBi for Promising Thermoelectric Performance
KMgBi is an interesting system with several unconventional electronic transport properties.
Despite numerous studies exploring its topological trivial/nontrivial nature, it has never been …
Despite numerous studies exploring its topological trivial/nontrivial nature, it has never been …
First-principles study of optoelectronic and thermoelectronic properties of the ScAgC half-Heusler compound
In this paper, we have presented a theoretical study in the context of photovoltaic (PV) and
thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric …
thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric …
Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theory
Boosted by the relentless increase in available computational resources, high-throughput
calculations based on first-principles methods have become a powerful tool to screen a …
calculations based on first-principles methods have become a powerful tool to screen a …
Efficient Electrochemical Water Splitting with PdSn4 Dirac Nodal Arc Semimetal
Recently, several researchers have claimed the existence of superior catalytic activity
associated with topological materials belonging to the class of Dirac/Weyl semimetals …
associated with topological materials belonging to the class of Dirac/Weyl semimetals …
A 2D low-buckled hexagonal honeycomb Weyl-point spin-gapless semiconductor family with the quantum anomalous Hall effect
W Zhang, S Ding, J Zhang, Z Cheng, Z Wu - Nanoscale, 2024 - pubs.rsc.org
Spin-gapless semiconductors (SGSs), serving as superior alternatives to half-metals, open
up new avenues in spintronics. Specifically, Weyl-point SGSs (WPSGSs) with ideal Weyl …
up new avenues in spintronics. Specifically, Weyl-point SGSs (WPSGSs) with ideal Weyl …