[HTML][HTML] Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X= Rh, Os, Ir) via first-principles …
A theoretical study on Rb-based fluorperovskites RbXF 3 (X= Rh, Os, Ir) is performed for the
first time to explore their structural, electronic, optical and thermoelectric properties. The …
first time to explore their structural, electronic, optical and thermoelectric properties. The …
Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds
Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti,
Zr, Hf) Half-Heusler compounds have been investigated according to density functional …
Zr, Hf) Half-Heusler compounds have been investigated according to density functional …
Search for semiconducting materials among 18-electron half-Heusler alloys
K Bilińska, MJ Winiarski - Solid State Communications, 2023 - Elsevier
A high throughput search for semiconductors among 153 half-Heusler phases with 18
valence electrons was performed. The alloys considered were as follows: III–X–XV, IV–X …
valence electrons was performed. The alloys considered were as follows: III–X–XV, IV–X …
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 …
Equiatomic quaternary CoXCrAl (X= V, Nb, and Ta) heusler compounds: insights from DFT calculations
The half-metallic ferromagnets are likely materials to the spintronics systems for the next
generation electronic devices. Among the half-metallic ferromagnetic materials, the …
generation electronic devices. Among the half-metallic ferromagnetic materials, the …
Predicting the magnetism, structural, thermodynamic and electronic properties of new co-based Heuslers: first principle perspective
A Kumar, T Chandel, Diwaker, N Thakur - Philosophical Magazine, 2020 - Taylor & Francis
In this present report, we have extensively forecasted thermodynamic, magneto-electronic
and structural properties of new Co-based full-Heuslers with the help of density functional …
and structural properties of new Co-based full-Heuslers with the help of density functional …
Theoretical study of thermal conductivity, mechanical, vibrational and thermodynamical properties of Ln2Zr2O7 (Ln= La, Nd, Sm, and Eu) pyrochlore
AK Kushwaha, SP Mishra, MK Vishwakarma… - Inorganic Chemistry …, 2021 - Elsevier
A theoretical model has been proposed to estimate the interatomic interactions until a fourth
closest neighbor, the first Brillouin zone frequencies, Debye temperature, thermal …
closest neighbor, the first Brillouin zone frequencies, Debye temperature, thermal …
A first-principles study of the structural, electronic, optical, and vibrational properties for paramagnetic half-Heusler compound TiIrBi by GGA and GGA+ mBJ functional
A Candan, AK Kushwaha - Materials Today Communications, 2021 - Elsevier
The structural, electronic, optical, and vibrational properties of half-Heusler compound TiIrBi
have been investigated by using the Generalized Gradient Approximation (GGA) and GGA …
have been investigated by using the Generalized Gradient Approximation (GGA) and GGA …
Investigation of the structural, mechanical, anisotropic, thermal conductivity, electronic, and phonon properties of RhTiZ (Z: As, sb) half heusler compounds under high …
İK Durukan, YO Ciftci - Physica B: Condensed Matter, 2024 - Elsevier
This investigation delves into the effects of pressure on the structural, elastic, thermal
conductivity, anisotropy, electronic, and phonon properties of the RhTiZ (Z: As, Sb) …
conductivity, anisotropy, electronic, and phonon properties of the RhTiZ (Z: As, Sb) …
First-principles studies of Tin+1SiNn (n = 1, 2, 3) MAX phase
In this study, the structural, electronic, mechanical, lattice dynamical and thermodynamic
characteristics of T in+ 1 S i N n (n= 1, 2 and 3) MAX phase compounds were investigated …
characteristics of T in+ 1 S i N n (n= 1, 2 and 3) MAX phase compounds were investigated …