Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X= Li, Na): A DFT study
Magnetic double perovskites have garnered significant interest due to their unique magnetic
properties and are promising candidates for various spintronic applications. Spin-polarized …
properties and are promising candidates for various spintronic applications. Spin-polarized …
Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B= Rb, In, Na and B'= Ir, As, Rh): A first-principles investigation
Cesium-based double perovskite materials have generated significant interest because of
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
Structural stability, electronic structure, and thermoelectric properties for half-metallic quaternary Heusler compounds NdCoMnZ (Z= Al, In), PrCoMnZ (Z= Ga, In), and …
Quaternary Heusler materials featuring intrinsic half-metallicity (HM) and high critical
temperature Tc emerge as promising candidates for spintronic devices. The advanced …
temperature Tc emerge as promising candidates for spintronic devices. The advanced …
Band structure study of pure and doped anatase titanium dioxide (TiO2) using first-principle-calculations: role of atomic mass of transition metal elements (TME) on …
The titanium dioxide (TiO2) semiconductor's wide band gap property restricts its application
in a variety of fields. To ensure cost-effectiveness and time efficiency, researchers …
in a variety of fields. To ensure cost-effectiveness and time efficiency, researchers …
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 …
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 …
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 …
Comprehensive analysis of bulk and (001) surface properties of the quaternary Heusler compound CoTiFeGe
The study investigates the CoTiFeGe quaternary Heusler alloy, focusing on its bulk structure
with various ordering types and its (001) surface terminations of∗ CoFe and∗ TiGe …
with various ordering types and its (001) surface terminations of∗ CoFe and∗ TiGe …
Effect of substitutional Sb do** on the structural stability, half-metallicity, elastic properties, electronic properties, and magnetism of the Co₂MnSn full Heusler …
Abstract We conducted Density Functional Theory (DFT) calculations using the full potential
linearized augmented plane wave (FP-LAPW) method to modify the Fermi level by …
linearized augmented plane wave (FP-LAPW) method to modify the Fermi level by …