X2CoH5 (X= ca, Sr) for hydrogen storage: first-principles computations
The structural, electronic, elastic, optical, phonon, and thermo-physical properties of the
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …
tetragonal X 2 CoH 5 (X= Ca, Sr) hydrogen storage compounds were thoroughly examined …
A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies
AM Tighezza, A Nazir, EA Khera, M Manzoor… - Journal of Inorganic and …, 2024 - Springer
The structural, optoelectronic, mechanical and thermoelectric features of Na2PtX6 (X= Cl
and Br) for renewable energy applications are inspected by means of density functional …
and Br) for renewable energy applications are inspected by means of density functional …
First principles study of co-doping exploration of (Ba, Ra) on bulk like ZnS and ZnO for emerging applications of optoelectronic
M Moin, AW Anwar, M Babar, A Ali, U Thumu - Optical and Quantum …, 2024 - Springer
This unique research investigates the co-doping effects of Ba and Ra on the structural,
electronic, optical, thermodynamics and mechanical response of Bulk-like ZnO and ZnS …
electronic, optical, thermodynamics and mechanical response of Bulk-like ZnO and ZnS …
[HTML][HTML] Alloying effects of Zr, Nb, Ta, and W on thermodynamic and mechanical properties of TiC based on first-principles calculation
R Chen, L Chen, Q Wang, L Wang, C Liang - Nuclear Materials and Energy, 2024 - Elsevier
First-principles calculation has been used to study the temperature-dependent
thermodynamic and mechanical properties of TiC with additions of transition metal elements …
thermodynamic and mechanical properties of TiC with additions of transition metal elements …
[HTML][HTML] A comprehensive investigation on the physical properties of SiC polymorphs for high-temperature applications: A DFT study based on GGA and hybrid HSE06 …
M Islam - Nuclear Materials and Energy, 2024 - Elsevier
This investigation reports the structural, electronic, bonding, elastic, mechanical,
thermodynamic, thermal and optical characteristics of SiC polymorphs by DFT based GGA …
thermodynamic, thermal and optical characteristics of SiC polymorphs by DFT based GGA …
A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications
L Celestine, R Zosiamliana, S Gurung… - Advanced Theory …, 2024 - Wiley Online Library
By means of the study of the first principles within the framework of density functional theory,
the inorganic metal halide perovskite CsGeX3 (X= Cl, Br, and I) is thoroughly investigated for …
the inorganic metal halide perovskite CsGeX3 (X= Cl, Br, and I) is thoroughly investigated for …
Creation of a boron carbide-based Ti 3 AlBC (312) MAX phase: a route to novel MXenes for energy storage
MS Alam, MA Chowdhury, MR Islam… - Chemical …, 2024 - pubs.rsc.org
A novel boron carbide (B4C)-based Ti3AlBC (312) MAX phase was predicted for the first
time via density functional theory (DFT). The stability of the MAX phase was confirmed by …
time via density functional theory (DFT). The stability of the MAX phase was confirmed by …
Pressure dependent physical properties of a potential high-TC superconductor ScYH6: insights from first-principles study
Cubic ScYH 6 is elastically and thermodynamically stable within the pressure range
considered. Moreover, the compound is brittle. The elastic anisotropy of ScYH 6 is low and …
considered. Moreover, the compound is brittle. The elastic anisotropy of ScYH 6 is low and …
Employing Young's modulus and Debye temperature to calculate the elastic, thermodynamic and thermophysical properties of titanium oxynitrides
AA Kozma - Royal Society Open Science, 2024 - royalsocietypublishing.org
The values of the shear vs and longitudinal vl wave velocities were calculated for 14
selected titanium oxynitrides TiN x O y using the known values of Young's modulus and …
selected titanium oxynitrides TiN x O y using the known values of Young's modulus and …
Topological non trivial phases in yttrium-based superconductors YC, YN, and YO
A Elbahri, M Ragragui, LB Drissi… - The European Physical …, 2024 - epjplus.epj.org
Transition metal carbides, nitrides, and oxides are pivotal materials due to their Dirac
surface states and high carrier mobility. This study investigates the superconductivity and …
surface states and high carrier mobility. This study investigates the superconductivity and …