First principles study of the structural, half-metallic ferromagnetism, magnetic, and transport properties of KXO2 (X= Pr, Nd, and Pm) hexagonal oxides
The density functional theory (DFT) studies are made to calculate the electronic, magnetic,
and transport characteristics of potassium lanthanide KXO2 (X= Pr, Nd, and Pm) oxides …
and transport characteristics of potassium lanthanide KXO2 (X= Pr, Nd, and Pm) oxides …
Elucidating the Structural, Electronic, Magnetic, Mechanical, Thermoelectric, and Thermodynamic Properties of TbCo4 X 12 (X = P, Sb) for Advanced …
P Nayak, DC Gupta - Journal of Inorganic and Organometallic Polymers …, 2024 - Springer
In this piece of investigation, TbCo4 X 12 (X= P, Sb) Terbium-filled, Skutterudites have been
precisely reported through DFT ab-initio calculations in the Trans Bhala modified Becke …
precisely reported through DFT ab-initio calculations in the Trans Bhala modified Becke …
Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L= P, As): As substitute source for …
In this study, we have investigated the electronic structure, magnetic and thermoelectric
properties of the antiferromagnetic (A-AFM) phase for ternary KCr 2 L 2 (K= Ca, Sr; L= P, As) …
properties of the antiferromagnetic (A-AFM) phase for ternary KCr 2 L 2 (K= Ca, Sr; L= P, As) …
Effect of Eu2+ and Tb2+ do** on structural, photoluminescence, thermodynamic and thermoelectric properties of celestine (SrSO4) phosphors
In this study, the density functional theory (DFT) based WIEN2K simulation code is used to
calculate the ground state properties of [SrSO 4]: Eu 2+ and [SrSO 4]: Tb 2+ compounds with …
calculate the ground state properties of [SrSO 4]: Eu 2+ and [SrSO 4]: Tb 2+ compounds with …
GGA and GGA + U Study of ThMn2Si2 and ThMn2Ge2 Compounds in a Body-Centered Tetragonal Ferromagnetic Phase
Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to
conduct a first-principles evaluation of the structural, electronic, and magnetic properties of …
conduct a first-principles evaluation of the structural, electronic, and magnetic properties of …
Structural, Thermoelectric, Electronic, and Magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X= Dy, Er) Compounds
Detailed Structural, thermoelectric, electronic and magnetic properties of the ternary rare-
Earth based XMn 2 Si 2 (X= Dy, Er) Compounds, are investigated using the full-potential …
Earth based XMn 2 Si 2 (X= Dy, Er) Compounds, are investigated using the full-potential …
Exploring Rare-Earth compound ErMn2Si2 for thermoelectric and photoelectrochemical applications using Density functional theory
The physical and magnetic properties of the ErMn 2 Si 2 compound are investigated with
PDE and RPBE functions using the generalized gradient approximations (GGA) approach …
PDE and RPBE functions using the generalized gradient approximations (GGA) approach …
Extensive DFT study of FeMnCrGe quaternary Heusler alloy: structural, elastic, magnetic, optical and thermoelectric properties
HA Masri, MS Abu-Jafar, NFAS Mohammad… - Optical and Quantum …, 2025 - Springer
This study employs first-principles density functional theory (DFT) to comprehensively
investigate the structural, electronic, magnetic, optical, and thermoelectric properties of the …
investigate the structural, electronic, magnetic, optical, and thermoelectric properties of the …
Systematic studies of the structural, optoelectronic and thermoelectric characteristics of Hafnium based zintl HfCu2X2 (X= N, P, As, Sb and Bi) compounds
By using first principles calculations the structural, optoelectronic and thermal properties of
HfCu 2 X 2 (X= N, P, As, Sb, Bi) belong to Zintl family are calculated via WIEN2K code. The …
HfCu 2 X 2 (X= N, P, As, Sb, Bi) belong to Zintl family are calculated via WIEN2K code. The …
Unveiling the half-metallic ferromagnetism and transport properties of LiFeX3 (X = Cl, Br, I) perovskites for energy conversion and data processing devices
MA Yasir, M Bououdina, NA Noor… - Optical and Quantum …, 2024 - Springer
This research aims to examine the half-metallic ferromagnetic and transport response of
LiFeX3 (X= Cl, Br, I) by first-principles' calculations. The stability of the studied ternary …
LiFeX3 (X= Cl, Br, I) by first-principles' calculations. The stability of the studied ternary …