[HTML][HTML] An ab initio study to investigate the physical properties of CsEuX3 (X= Cl, Br, and I) using different Exchange-Correlation potentials
Several exchange–correlation potentials within the framework of Density Functional Theory
(DFT) were used to study the structural, electronic, magnetic, optical, and thermoelectric …
(DFT) were used to study the structural, electronic, magnetic, optical, and thermoelectric …
Role of 4d electrons in room temperature ferromagnetism, and thermoelectric properties of Sr2CrXO6 (X= Nb, Mo) for spintronic applications
The spintronic is an emerging technology which controls the properties of multifactional
devices with spin of electrons. In present manuscript, Wien2k and Boltz Trap codes are used …
devices with spin of electrons. In present manuscript, Wien2k and Boltz Trap codes are used …
[HTML][HTML] Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X= Ca, Sr)
A comprehensive first-principles investigation of XMn 2 As 2 (X= Ca, Sr) materials using
Density Functional Theory (DFT) have used in this study. Variety of physical attributes …
Density Functional Theory (DFT) have used in this study. Variety of physical attributes …
Comparative study of magnetic stability, electronic, optical, thermoelectric and thermal properties of Co2FeSn and Fe2CoSn full Heusler alloys from first principles …
We give an account the ab-initio calculations of the Co 2 FeSn and Fe 2 CoSn compounds.
The studied Heusler systems are stable in ferromagnetic nature. The obtained elastic …
The studied Heusler systems are stable in ferromagnetic nature. The obtained elastic …
Computational Advances for Energy Conversion: Unleashing the Potential of Thermoelectric Materials
Thermoelectric (TE) materials have lately attracted a lot of attention and sparked a flurry of
research because of their potential for energy conversion and broad spectrum of …
research because of their potential for energy conversion and broad spectrum of …
Effect of Ti do** on phase stability and half-metallicity of the Co2FeGe compound: GGA and mBJ-GGA approaches
Abstract Density Functional Theory (DFT) calculations were performed using the full-
potential linearized augmented plane wave (FP-LAPW) method to study the effect of Ti …
potential linearized augmented plane wave (FP-LAPW) method to study the effect of Ti …
First-principles study of electronic, optical, magnetic, and thermoelectric properties of novel Sr2UXO6 (X= Mn, Zn) double perovskites
Abstract Based on Density Functional Theory, the first-principles investigation is carried out
to calculate the optoelectronic, magnetic, and thermoelectric transport properties of novel Sr …
to calculate the optoelectronic, magnetic, and thermoelectric transport properties of novel Sr …
Predicted thermodynamic structural and elastic properties of SrCuP and SrCuSb for thermoelectric applications
The Pseudopotential method coupled with plane waves implemented in the quantum
espresso code was used in the prediction of the structural parameters and elastic constants …
espresso code was used in the prediction of the structural parameters and elastic constants …
Theoretical study of structural, electronic, magnetic, optical, thermoelectric and thermodynamic properties of Tb2Rh3Ge
Abstract Density Functional Theory (DFT) calculations are performed using full potential
linearized augmented plane wave (FP-LAPW) method within GGA and GGA+ U formalisms …
linearized augmented plane wave (FP-LAPW) method within GGA and GGA+ U formalisms …
Martensitic Transition and Electronic, Magnetic, Thermal, and Thermoelectric Properties of Metallic Ferromagnetism Ni2Mn1-xGa1-yFex+y Shape Memory …
Based on the first-principles approach, we have studied the martensitic, electronic,
magnetic, thermal, and thermoelectric properties of Ni2Mn1-x Ga1-y Fe x+ y. The …
magnetic, thermal, and thermoelectric properties of Ni2Mn1-x Ga1-y Fe x+ y. The …