Cation size mismatch and charge interactions drive dopant segregation at the surfaces of manganite perovskites
Cation segregation on perovskite oxide surfaces affects vastly the oxygen reduction activity
and stability of solid oxide fuel cell (SOFC) cathodes. A unified theory that explains the …
and stability of solid oxide fuel cell (SOFC) cathodes. A unified theory that explains the …
Electronic band structure, thermodynamics and optical characteristics of BeO1− xAx (A= S, Se, Te) alloys: insights from ab initio study
Special quasi-random structure (SQS) was used to investigate the structural, electronic, and
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …
optical characteristics of the binary and ternary beryllium chalcogenide alloys. The …
First-principle predictions of electronic properties and half-metallic ferromagnetism in vanadium-doped rock-salt SrO
We have used first-principle methods of density functional theory within the full potential
linearized augmented plane wave scheme to investigate the electronic and magnetic …
linearized augmented plane wave scheme to investigate the electronic and magnetic …
Investigation of electronic structure and half-metallic ferromagnetic behavior with large half-metallic gap in
In this study, we investigate the electronic structure and magnetic properties of V-doped rock-
salt SrO as a Sr _ 1-x V _ x O Sr 1-x V x O ternary compound at concentration x= 0.25 x …
salt SrO as a Sr _ 1-x V _ x O Sr 1-x V x O ternary compound at concentration x= 0.25 x …
Bandgap engineering of Cd1− xSrxO
Structural, electronic and optical properties of Cd 1− x Sr x O (0≤ x≤ 1) are calculated for
the first time using density functional theory. Our results show that these properties are …
the first time using density functional theory. Our results show that these properties are …
Effect of 3d transition metal atoms in SrO to predict half-metallic ferromagnetism: a first principles study
NA Teli, MMS Sirajuddeen - Journal of Magnetism and Magnetic Materials, 2020 - Elsevier
Full potential linearized augmented plane wave method is used to study the structural,
electronic, magnetic and elastic properties of SrO doped with d-block atoms titanium and …
electronic, magnetic and elastic properties of SrO doped with d-block atoms titanium and …
[HTML][HTML] Development of a flexible quasi-harmonic-based approach for fast generation of self-consistent thermodynamic properties used in computational …
J Jofré, AE Gheribi, JP Harvey - Calphad, 2023 - Elsevier
We present in this work a new formalism for the rapid and accurate evaluation of the
thermodynamic properties of compounds and solid solution end-members which are …
thermodynamic properties of compounds and solid solution end-members which are …
Thermodynamic stability and optoelectronic properties of rock salt MgSxO1-x ternary alloys through (TB-mBJ) approach: For ultra-violet detection
M Benchehima, N Hassani, K Benchikh… - Materials Science in …, 2025 - Elsevier
In this work, we investigated the thermodynamic stability and optoelectronic properties of
MgS x O 1-x (0≤ x≤ 1) ternary alloys in rock salt phase. These properties have been …
MgS x O 1-x (0≤ x≤ 1) ternary alloys in rock salt phase. These properties have been …
First-principles calculations of the electronic, magnetic and optical properties of rhenium-doped alkaline earth oxides
NA Teli, MMS Sirajuddeen - Physica Scripta, 2019 - iopscience.iop.org
The electronic, magnetic and optical properties of alkaline earth oxides XO (X= Ca, Sr, Ba)
doped with 5d transition metal rhenium (Re) were investigated by applying first-principles …
doped with 5d transition metal rhenium (Re) were investigated by applying first-principles …
Ab initio study of electronic structure and magnetic properties in ferromagnetic Sr1− x (Mn, Cr) xO alloys
A first-principles approach is used to study the structural, electronic and magnetic properties
of Sr 1− x (Mn, Cr) x O alloys. The investigation was done using the (FP-LAPW) scheme …
of Sr 1− x (Mn, Cr) x O alloys. The investigation was done using the (FP-LAPW) scheme …