First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies

Investigations of optoelectronic properties of novel ZnO monolayers: A first-principles study

(2021) Bakhtiar Ul Haq et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Structural, electronic, mechanical, and dynamical properties of scandium carbide

(2021) Mohammed S. Abu-Jafar et al.   Results in Physics

First-principles study of lead-free double perovskites K2Pt(Cl/Br)6 for optoelectronic and renewable energy applications

(2021) Q. Mahmood et al.   JOURNAL OF SOLID STATE CHEMISTRY

Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

(2021) Samah Al-Qaisi et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Electronic, magnetic, optical and transport properties of wurtzite-GaN doped with rare earth (RE= Pm, Sm, and Eu): First principles approach

(2021) E. Maskar et al.   Surfaces and Interfaces

A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

(2020) Samah Al-Qaisi et al.   MATERIALS CHEMISTRY AND PHYSICS

Ab initio studies of the structural, elastic, electronic and optical properties of the Ni3In intermetallic compound

(2020) Ahmad A. Mousa et al.   MATERIALS CHEMISTRY AND PHYSICS

First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

(2020) Samah Al-Qaisi et al.   MATERIALS CHEMISTRY AND PHYSICS

Crystal and Electronic Structures of A2NaIO6 Periodate Double Perovskites (A = Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization

(2020) Sarah E. O’Sullivan et al.   INORGANIC CHEMISTRY

Electronic, magnetic and optical properties of monolayer (ML) hexagonal ZnSe on vacancy defects at Zn sites from DFT-1/2 approach

(2020) D.P. Rai et al.   VACUUM

Boron-nitride and boron-phosphide doped twin-graphene: Applications in electronics and optoelectronics

(2020) Jyotirmoy Deb et al.   APPLIED SURFACE SCIENCE

First-principles investigations of ZnO monolayers derived from zinc-blende and 5-5 phases for advanced thermoelectric applications

(2020) Bakhtiar Ul Haq et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Boron-phosphorous doped graphyne: A near-infrared light absorber

(2019) Barnali Bhattacharya et al.   AIP Advances

Superconducting phases in a remarkable class of metallic ceramics

(2019) M.A. Hadi   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Compositional modification of Sr 2 TiCoO 6 double perovskites by Mo and La for high temperature thermoelectric applications

(2018) Mandvi Saxena et al.   CERAMICS INTERNATIONAL

Exploring thermoelectric materials for renewable energy applications: The case of highly mismatched alloys based on AlBi 1-x Sb x and InBi 1-x Sb x

(2018) Bakhtiar Ul Haq et al.   INTERMETALLICS

External pressure effect on the electronic, optical and thermoelectric properties of the CdY 2 Ch 4 ( Ch = S, Se) spinel compounds: Via modified Becke–Johnson (mBJ) exchange potential

(2018) M. Batouche et al.   PHYSICA B-CONDENSED MATTER

Evaluation of Ba doped Sr 2 TiFe 0.5 Mo 0.5 O 6 double perovskites for high temperature thermoelectric power generation

(2018) Mandvi Saxena et al.   SCRIPTA MATERIALIA

DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba 2 MTaO 6 (M = Cr, Mn, Fe) via GGA and GGA + U

(2018) M. Musa Saad H.-E. et al.   Results in Physics

First-Principle Calculations of Structural, Elastic, and Electronic Properties of Intermetallic Rare Earth R2Ni2Pb (R = Ho, Lu, and Sm) Compounds

(2017) Y. Benkaddour et al.   Journal of Superconductivity and Novel Magnetism

Computational investigations on band structure and electronic features of chromium-based carbides and nitride Cr 3 PX (X = C and N) through the FP-APW+LO approach

(2017) T. Seddik et al.   SUPERLATTICES AND MICROSTRUCTURES

Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

(2017) Samah Al-Qaisi et al.   Results in Physics

Synthesis and characterization of Sr2TiMO6(M = Fe,Co) double perovskites for high temperature thermoelectric applications

(2016) Pinku Roy et al.   INTEGRATED FERROELECTRICS

Physical properties of the recently discovered Zr2(Al1−x Bi x )C MAX phases

(2016) M. A. Hadi et al.   JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS

Density functional theory: a tale of success in three codes

(2016) D R Bowler   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic, structural and magnetic properties of TbO under pressure: FP-LAPW study

(2016) Samah Al-Qaisi et al.   PHASE TRANSITIONS

The electronic, magnetic and optical properties of double perovskite A 2 FeReO 6 (A = Sr, Ba) from first principles approach

(2015) D.P. Rai et al.   COMPUTATIONAL MATERIALS SCIENCE

Elastic constants of cubic crystals

(2014) M. Jamal et al.   COMPUTATIONAL MATERIALS SCIENCE

Recent progress of half-Heusler for moderate temperature thermoelectric applications

(2013) Shuo Chen et al.   Materials Today

The Periodate-Based Double PerovskitesM2NaIO6(M= Ca, Sr, and Ba)

(2013) Frank Kubel et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Absorption and photoconductivity spectra of Ag2GeS3 crystal: Experiment and theory

(2012) Ali Hussain Reshak et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Thermal stability and elastic properties of Mg2X (X=Si, Ge, Sn, Pb) phases from first-principle calculations

(2011) Dianwu Zhou et al.   COMPUTATIONAL MATERIALS SCIENCE

Lead telluride alloy thermoelectrics

(2011) Aaron D. LaLonde et al.   Materials Today

Triplet and in-gap magnetic states in the ground state of the quantum frustrated fcc antiferromagnet Ba2YMoO6

(2011) J. P. Carlo et al.   PHYSICAL REVIEW B

Magnetic properties of the geometrically frustratedS=12antiferromagnets,La2LiMoO6andBa2YMoO6, with the B-site ordered double perovskite structure: Evidence for a collective spin-singlet ground state

(2010) Tomoko Aharen 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

High-temperature thermoelectric properties of Sr2RuYO6 and Sr2RuErO6 double perovskites influenced by structure and microstructure

(2008) Myriam H. Aguirre et al.   ACTA MATERIALIA

Moderate to large magneto-optical signals in high Tc double perovskites

(2008) Hena Das et al.   APPLIED PHYSICS LETTERS

Elastic constants of binary Mg compounds from first-principles calculations

(2008) S. Ganeshan et al.   INTERMETALLICS

Enhanced thermoelectric performance of rough silicon nanowires

(2008) Allon I. Hochbaum et al.   NATURE

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems

(2008) Lon E. Bell   SCIENCE