Physical characteristics of X2NaMoBr6 (X= K, Rb): a DFT study
The full-potential linearized-augmented plane-wave (FP-LAPW) method based on density
functional theory (DFT) was used to investigate the structural, elastic, electronic, optical …
functional theory (DFT) was used to investigate the structural, elastic, electronic, optical …
State of Art in Lead Free Double Perovskite Ceramics, X2MgTeO6 (X = Sr, Ba): Structural Stability and their Potential Energy Harvesting Applications
The present first principles calculations regarding lead-free double perovskite ceramics
X2MgTeO6 (X= Sr, Ba) have discovered their structural, thermal, and thermodynamic …
X2MgTeO6 (X= Sr, Ba) have discovered their structural, thermal, and thermodynamic …
A first principles based exploration of Rb2XHgCl6 (X= Al, Y) halide double perovskites for their applications in futuristic efficient technologies
Q Peng, A Farrukh, M Sajid, K Shafqat… - Journal of Physics and …, 2025 - Elsevier
Herein, the first principles calculations are performed to explore the physical features of Rb 2
XHgCl 6 (X= Al, Y) to unravel their potential candidacy for optoelectronic and thermoelectric …
XHgCl 6 (X= Al, Y) to unravel their potential candidacy for optoelectronic and thermoelectric …
Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na2YCuX6 (X= Br, Cl) halide double perovskites
MZ Choudary, SA Aldaghfag, M Yaseen… - Physica …, 2022 - iopscience.iop.org
The structural, electronic, optical, elastic, and thermoelectric (TE) characteristics of Na 2
YCuX 6 (X= Br, Cl) halide double-perovskites (HDPs) were investigated by using first …
YCuX 6 (X= Br, Cl) halide double-perovskites (HDPs) were investigated by using first …
Ab initio Study of New Fen+1CdCn (n = 1–3) MAX Material in Its Stable Magnetic Configuration
In this work, we studied the magnetic stability, structural, electronic, elastic, and
thermodynamic properties of the Fen+ 1CdCn (n= 1–3) for a new MAX phase class. To …
thermodynamic properties of the Fen+ 1CdCn (n= 1–3) for a new MAX phase class. To …
DFT-Based Investigation of the Structural Stability, Elastic, Electronic, and Magnetic in Pd2CrGe Heusler Alloy
The structural, elastic, electronic, magnetic, and thermodynamic properties of the all-Heusler
Pd2CrGe alloy are investigated using the full-potential linearized augmented plane wave …
Pd2CrGe alloy are investigated using the full-potential linearized augmented plane wave …
First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr0.875Mn0.125O with and Without …
In this work, the structural, electronic, elastic, optical, and magnetic properties for the B1, B2,
and B3 phases of Sr0. 875Mn0. 125O with relaxed structure (RS) and unrelaxed structure …
and B3 phases of Sr0. 875Mn0. 125O with relaxed structure (RS) and unrelaxed structure …
Spin-polarized electronic, optical, and transport properties of novel Cs2XMoBr6 (X= Na, Li) HDPs: First-principles study
We explored the electronic, optical, and thermoelectric characteristics of novel Cs 2 XMoBr 6
(X= Na, Li) halide-based double perovskites (HDPs) in their monoclinic phase using the …
(X= Na, Li) halide-based double perovskites (HDPs) in their monoclinic phase using the …
Investigation of Structural, Magnetic, and Elastic Properties of a New Full-Heusler Alloy Ir2FeAl.
In this paper, we studied the magnetic stability, structural, elastic and electronic properties of
Ir< sub> 2 FeAl full Heusler compound in the regular phase (Cu< sub> 2 MnAl, prototype L2 …
Ir< sub> 2 FeAl full Heusler compound in the regular phase (Cu< sub> 2 MnAl, prototype L2 …
Structural, electronic, elastic, and magnetic properties of Os2-based full Heusler alloys: a first principal study
In this paper, we investigated the magnetic stability, structural, electronic, and elastic
properties of Os2YAl,(Y= Cr, Mn, and Fe) using the linearly augmented plane wave method …
properties of Os2YAl,(Y= Cr, Mn, and Fe) using the linearly augmented plane wave method …