[HTML][HTML] First principles study of mechanical, thermal, electronic, optical and superconducting properties of C40-type germanide-based MGe2 (M= V, Nb and Ta)
Non-centrosymmetric germanide-based superconductors have recently attracted particular
attention because of their unconventional physical properties. In the present study, we …
attention because of their unconventional physical properties. In the present study, we …
DFT insights into Nb-based 211 MAX phase carbides: Nb 2 AC (A= Ga, Ge, Tl, Zn, P, In, and Cd)
In this study, we performed the first-principles calculations to study the 211 MAX phase
carbides: Nb2AC (A= Ga, Ge, Tl, Zn, P, In, Cd, and Al). The structural characteristics are in …
carbides: Nb2AC (A= Ga, Ge, Tl, Zn, P, In, Cd, and Al). The structural characteristics are in …
[HTML][HTML] DFT approach into the physical properties of MTe3 (M= Hf, Zr) superconductors: A comprehensive study
In this article, we investigated the structural, electronic, mechanical, optical, and
superconducting state properties of the trichalcogenides, MTe 3 (M= Hf, Zr) compounds …
superconducting state properties of the trichalcogenides, MTe 3 (M= Hf, Zr) compounds …
Physical properties of newly synthesized noncentrosymmetric TaIr 2 B 2 and NbIr 2 B 2 superconductors: an extensive comparison of GGA and LDA functional …
In recent years, noncentrosymmetric (NCS) structural compounds have received much
attention from the scientific community in the exploration for the unconventional nature of …
attention from the scientific community in the exploration for the unconventional nature of …
A DFT investigation of the Electronic, Elastic, Thermodynamic, and Optical Properties of the CeH9 Superhydride: A Promising High-Tc Superconductor
Recently identified hydrogen-rich materials, particularly CeH 9, have emerged as highly
promising candidates for high-Tc temperature superconductors, presenting significant …
promising candidates for high-Tc temperature superconductors, presenting significant …
An inclusive study of lead-free perovskite CsMI3 materials for photovoltaic and optoelectronic appliance explored by a first principles study
The prime objective of this study is to understand the lead-free CsMI 3 (M= Pb, Mg, Ga, Ca,
Ba, Sr) perovskites for photovoltaic and optoelectronic applications using first-principle …
Ba, Sr) perovskites for photovoltaic and optoelectronic applications using first-principle …
[HTML][HTML] A comprehensive first-principles insights into the physical properties of binary intermetallic Zr3Ir compound
We have looked into the structural, mechanical, optoelectronic, superconducting state and
thermophysical aspects of intermetallic compound Zr 3 Ir using the density functional theory …
thermophysical aspects of intermetallic compound Zr 3 Ir using the density functional theory …
[HTML][HTML] Ab-initio insights into the physical properties of XIr3 (X= La, Th) superconductors: A comparative analysis
Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and
superconducting state properties of recently discovered XIr 3 (X= La, Th) superconductors …
superconducting state properties of recently discovered XIr 3 (X= La, Th) superconductors …
DFT based comparative analysis of physical properties of binary metallic diborides XB (X = Cr, Mo and W)
Transition-metal borides (TMBs) have long attracted attention of the researchers because of
their unique mechanical and electrical properties including superconductivity. We have …
their unique mechanical and electrical properties including superconductivity. We have …
Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation
GZ Ran, QJ Liu, ZT Liu, YL Tao - physica status solidi (b), 2024 - Wiley Online Library
The first‐principles computational methods based on density functional theory are used to
study B6O, including its structural, elastic, electronic, and optical properties. The results …
study B6O, including its structural, elastic, electronic, and optical properties. The results …