First-principles calculations to investigate role of 4d electrons spin (Mo/Tc) in half metallic ferromagnetism, and thermoelectric characteristics of Rb2(Tc, Mo)X6 (X =Cl, Br)

Polarity and Ferromagnetism in Two-Dimensional Hybrid Copper Perovskites with Chlorinated Aromatic Spacers

(2022) Ceng Han et al.   CHEMISTRY OF MATERIALS

Ferromagnetic Double Perovskite Semiconductors with Tunable Properties

(2022) Lun Jin et al.   Advanced Science

An extensive investigation of structural, electronic, optical, magnetic, and thermoelectric properties of NaMnAsO 4 cluster by first‐principles calculations

(2022) N. Baaalla et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2

(2022) A. Khireddine et al.   SOLID STATE SCIENCES

First-principles investigation of electronic and optical properties of Fe doped in CsBrO3 for enhanced photocatalytic hydrogen production

(2022) G. Kadim et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Investigation of structural, magneto-electronic, elastic, mechanical and thermoelectric properties of novel lead-free halide double perovskite Cs2AgFeCl6: First-principles calcuations

(2022) Khatir Radja et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Impact of 5d electrons on half metallic ferromagnetism, and thermoelectric properties of Cs2Z(Cl/Br)6 (Z = Os, Ir) for spintronic applications

(2022) Q. Mahmood et al.   MATERIALS CHEMISTRY AND PHYSICS

Cobalt-based full Heusler compounds Co2FeZ (Z = Al, Si, and Ga): A comprehensive study of competition between XA and L21atomic ordering with ab initio calculation

(2022) Y. El Krimi et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Magnetocaloric effect and magnetic properties of Dy2CoMnO6: Monte Carlo study

(2022) M. Bessimou et al.   PHILOSOPHICAL MAGAZINE

Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B = Mg, Zn and Cd) spinel crystals

(2022) F. Zerarga et al.   Computational Condensed Matter

Study of Structural, Electronic, and Magnetic Properties of Cubic and Tetragonal Ba2FeMoO6

(2022) O. Ramdane et al.   Journal of Superconductivity and Novel Magnetism

Exploring the Stability of Mixed-Halide Vacancy-Ordered Quadruple Perovskites

(2021) Matthew B. Gray et al.   CHEMISTRY OF MATERIALS

Tunable Magnetism and Insulator–Metal Transition in Bilayer Perovskites

(2021) Shaowen Xu et al.   Journal of Physical Chemistry C

Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F

(2021) A. Gherriche et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Half-metallic ferromagnetism and thermoelectric properties of double perovskites Rb2Z(Cl/Br)6 (Z = Ta, W, Re)

(2021) Tahani H. Flemban et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties of K 2 OsX 6 (X = Cl, Br) compounds

(2020) Rehan Ullah et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

The novel material based on strandberg-type hybrid complex (C6H10N2)2[Co(H2O)4P2Mo5O23].6H2O: Experimental and simulations investigation on electronic, optical, and magnetocaloric properties

(2020) N. Baaalla et al.   CERAMICS INTERNATIONAL

Study of optoelectronic and transport properties of MgLu2Z4 (Z=S, Se) spinels for optoelectronic and energy harvesting applications

(2020) Ghulam M. Mustafa et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Promising high-temperature thermoelectric response of bismuth oxybromide

(2020) Deobrat Singh et al.   Results in Physics

Investigations of thermoelectric properties of ZnO monolayers from the first-principles approach

(2020) Bakhtiar Ul Haq et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors

(2019) Annalise E. Maughan et al.   CHEMISTRY OF MATERIALS

Electronic and magnetic properties of alkali metal chlorides A2MCl6 (A = K, Rb, Cs; M = Mn, Mo): A density functional theory study

(2019) M. Faizan et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Half-Metallic Property Induced by Double Exchange Interaction in the Double Perovskite Bi2BB′O6 (B, B′ = 3d Transitional Metal) via First-Principles Calculations

(2019) Hong-Zong Lin et al.   Materials

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

(2019) Maham M. S. Karim et al.   CHEMISTRY OF MATERIALS

Structural, electronic, optical and thermodynamic investigations of NaXF 3 (X = Ca and Sr): First-principles calculations

(2018) M.H. Benkabou et al.   CHINESE JOURNAL OF PHYSICS

An overview of double perovskites A 2 B′B″O 6 with small ions at A site: Synthesis, structure and magnetic properties

(2018) Aslam Hossain et al.   JOURNAL OF ALLOYS AND COMPOUNDS

First principles study of ferromagnetism, optical and thermoelectric behaviours of AVO 3 (A = Ca, Sr, Ba) perovskites

(2018) Q. Mahmood et al.   MATERIALS CHEMISTRY AND PHYSICS

Spin-orbital coupling and magnetic properties of Ir-based double perovskites with different 5d (n = 3, 4, 5) states

(2018) Yong-Feng Li et al.   PHYSICS LETTERS A

A brief review on perovskite multiferroics

(2017) Hongbo Liu et al.   FERROELECTRICS

Structural, Elastic, Electronic and Optical Properties of LaOAgS-Type Silver Fluoride Chalcogenides: First-Principles Study

(2017) K. Boudiaf, A. Bouhemadou, O. Boudrifa, K. Haddadi, F. Saad Saoud et al.   JOURNAL OF ELECTRONIC MATERIALS

Investigation of Interfacial Charge Transfer in Solution Processed Cs2SnI6 Thin Films

(2017) Gaurav Kapil et al.   Journal of Physical Chemistry C

Half-metallic and insulating natures in Ru-based ordered double perovskite oxides Ba2XIIIRuVO6 (X = V, Cr) induced by 3d-t2gn orbital filling

(2017) H.-E.M. Musa Saad et al.   MATERIALS CHEMISTRY AND PHYSICS

Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

(2017) Z. Souadia et al.   PHYSICA B-CONDENSED MATTER

Solution processing of air-stable molecular semiconducting iodosalts, Cs2SnI6−xBrx, for potential solar cell applications

(2017) Byunghong Lee et al.   Sustainable Energy & Fuels

Two symmetric n-type interfaces SrTiO3/LaAlO3 in perovskite: Electronic properties from density functional theory

(2016) A. H. Reshak et al.   JOURNAL OF APPLIED PHYSICS

Systematic study of room-temperature ferromagnetism and the optical response of Zn1−xTMxS/Se (TM  =  Mn, Fe, Co, Ni) ferromagnets: first-principle approach

(2016) Q Mahmood et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

(2016) Annalise E. Maughan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Strongly correlated perovskite fuel cells

(2016) You Zhou et al.   NATURE

Lead-free mesoscopic Cs2SnI6perovskite solar cells using different nanostructured ZnO nanorods as electron transport layers

(2016) Xiaofeng Qiu et al.   Physica Status Solidi-Rapid Research Letters

Electronic and magnetic structures of ferrimagnetic Mn2Sb compound

(2015) R. Masrour et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

(2015) R. Arar et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Electronic and magnetic properties of MnAu nanoparticles

(2013) R. Masrour et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS