[HTML][HTML] First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B= Ti, V) perovskites
This study has explored numerous physical properties of CaPd 3 Ti 4 O 12 (CPTO) and
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
CaPd 3 V 4 O 12 (CPVO) quadruple perovskites employing the density functional theory …
Half metallic Heusler alloys XMnGe (X= Ti, Zr, Hf) for spin flip and thermoelectric device application–Material computations
The ground state properties of XMnGe (X= Ti, Zr, Hf) magnetic half Heusler alloys have been
investigated through density functional theory. Two different exchange correlation …
investigated through density functional theory. Two different exchange correlation …
Lattice constant prediction of cubic and monoclinic perovskites using neural networks and support vector regression
In the study of crystalline materials, the lattice constant (LC) of perovskites compounds play
important role in the identification of materials. It reveals various interesting properties. In this …
important role in the identification of materials. It reveals various interesting properties. In this …
A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN 2 (A= Li, Na) for green technology
Semiconductor chalcopyrite compounds have been a subject of research interest due to
their diverse range of physical properties that have captured the attention of scientists. In this …
their diverse range of physical properties that have captured the attention of scientists. In this …
[HTML][HTML] Mechanical properties of boron arsenide single crystal
As the only semiconductor material exhibiting ultrahigh thermal conductivity under ambient
conditions, cubic boron arsenide (BAs) is currently attracting great interest. Thanks to the …
conditions, cubic boron arsenide (BAs) is currently attracting great interest. Thanks to the …
Study of optoelectronic and thermoelectric properties of BaSiO3 perovskite under moderate pressure for energy renewable devices applications
The pressure effects on the mechanical, optoelectronic and thermoelectric behaviors of
BaSiO 3 are studied using DFT based Wien2K code. The mechanical stability is confirmed …
BaSiO 3 are studied using DFT based Wien2K code. The mechanical stability is confirmed …
Theoretical investigation of mechanical, optoelectronic and thermoelectric properties of BiGaO3 and BiInO3 compounds
RB Behram, MA Iqbal, SM Alay-e-Abbas… - Materials Science in …, 2016 - Elsevier
Abstract The cubic BiGaO 3 and BiInO 3 perovskite oxides have been investigated for their
structural stability, mechanical and opto-electronic properties by employing the density …
structural stability, mechanical and opto-electronic properties by employing the density …
Cobalt based new quaternary Heusler alloys for Spintronic and thermoelectric applications: an Ab-initio study
DS Priyanka, JB Sudharsan, M Srinivasan… - Materials …, 2022 - Taylor & Francis
In this paper, we employed Density Functional Theory (DFT) to study structural and
mechanical stability, electric, magnetic and electronic properties of cubic Co-based new …
mechanical stability, electric, magnetic and electronic properties of cubic Co-based new …
The first-principles study on physical properties and phase stability of Boron-V (BN, BP, BAs, BSb and BBi) compounds
M Ustundag, M Aslan, BG Yalcin - Computational Materials Science, 2014 - Elsevier
The physical properties of Boron–group V compounds have been investigated
systematically by using density functional theory, based on the full-potential linearized …
systematically by using density functional theory, based on the full-potential linearized …
Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn2P2
The present study explores the structural, elastic, electronic and optical properties of the
newly synthesized monoclinic Zintl phase BaIn 2 P 2 using a pseudopotential plane-wave …
newly synthesized monoclinic Zintl phase BaIn 2 P 2 using a pseudopotential plane-wave …