Investigations of electronic, elastic, and optical properties of (Ag, Cd)-doped LaAlO3: a computational insight

A lead-free environment-friendly material for optoelectronic and photocatalytic applications: A computational approach

(2023) Seerat Fatima et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Theoretical description of structural, electronic, elastic, mechanical, and optical response of Ba1−xCdxTiO3 for optoelectronic applications

(2023) Aleena Fatima et al.   Materials Today Communications

A computational study for mechanical, thermoelectric and optoelectronic applications of BiAlO3 under static pressure

(2022) Hafiz Muhammad Naeem Ullah et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Pressure-induced elastic, mechanical and opto-electronic response of RbCdF3: A comprehensive computational approach

(2022) Iqra Ilyas et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Photocatalytic and optical properties of (Mg:La) CaTiO3: Insights from first principles studies

(2022) Muhammad Rizwan et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Efficient hydrogen storage in KCaF3 using GGA and HSE approach

(2022) Seerat Fatima et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

A DFT study of optical, elastic, mechanical, and overall water-splitting photocatalytic properties of pristine and Cd substituted BaZrO3: A lead free environment friendly material

(2022) Hafiz Muhammad Naeem Ullah et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

A comprehensive DFT study of physical and photocatalytic properties of Sr1-xCdxTiO3

(2022) H.M. Naeem Ullah et al.   Materials Today Communications

Investigation on the electronic structures, elastic and thermodynamic properties of TiNi, Ti2Ni and TiNi3 intermetallic compound

(2022) Fangfang Wu et al.   Materials Today Communications

Wide Bandgap Oxide Semiconductors: from Materials Physics to Optoelectronic Devices

(2021) Jueli Shi et al.   ADVANCED MATERIALS

Understanding the stability concerns and electronic structure of CsYbX3 (X=Cl,Br) halidoperovskites for optoelectronic applications

(2021) Shakeel Ahmad Khandy et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Optical, electrochemical and photocatalytic properties of cobalt doped CsPbCl3 nanostructures: a one-pot synthesis approach

(2021) Aadil Ahmad Bhat et al.   Scientific Reports

A coarse-grained – Atomistic multi-scale method to study the mechanical behavior of heterogeneous FCC nano-materials

(2021) A.A. Madadi et al.   COMPUTATIONAL MATERIALS SCIENCE

Effect of recycled powder content on the structure and mechanical properties of Ti-6Al-4V alloy produced by direct energy deposition

(2021) Svetlana A. Shalnova et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Tailoring Electronic and Optical Properties of LaAlO3 by Cu Inclusion: A DFT Study

(2020) Muhammad Rizwan et al.   CANADIAN JOURNAL OF PHYSICS

Perovskite: Name Puzzle and German‐Russian Odyssey of Discovery

(2020) Eugene A. Katz   HELVETICA CHIMICA ACTA

Investigation on mechanical and optical properties of the Ti–doped NbAl3 compound by first–principle calculation

(2020) Xiaowei Li et al.   PHYSICA B-CONDENSED MATTER

Towards Oxide Electronics: a Roadmap

(2019) M. Coll et al.   APPLIED SURFACE SCIENCE

A review on perovskite lanthanum aluminate (LaAlO3), its properties and applications

(2019) Muhammad Rizwan et al.   Materials Research Express

Visualizing atomic sizes and molecular shapes with the classical turning surface of the Kohn–Sham potential

(2018) Egor Ospadov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Investigation of structural, magneto-electronic, and thermoelectric response of ductile SnAlO3from high-throughput DFT calculations

(2017) Shakeel Ahmad Khandy et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

(2017) Shakeel Ahmad Khandy, Ishtihadah Islam, Zahid Saleem Ganai et al.   JOURNAL OF ELECTRONIC MATERIALS

Stochastic Multiconfigurational Self-Consistent Field Theory

(2015) Robert E. Thomas et al.   Journal of Chemical Theory and Computation

The effect of oxygen vacancy on holes-induced d0 magnetism in CaTiO3 and CaZrO3

(2015) Xiao-Xi Zheng et al.   MODERN PHYSICS LETTERS B

Perovskites: Solar cells & engineering applications – materials and device developments

(2015) Miloš Petrović et al.   SOLAR ENERGY

Ab initio study of the effect of pressure on the structural and electronic properties of cubic LaAlO3 by density function theory using GGA, LDA and PBEsol exchange correlation potentials

(2014) M.R. Benam et al.   PHYSICA B-CONDENSED MATTER

Correlation effects in (111) bilayers of perovskite transition-metal oxides

(2014) Satoshi Okamoto et al.   PHYSICAL REVIEW B

Influence of edge and field effects on topological states of germanene nanoribbons from self-consistent calculations

(2014) Lars Matthes et al.   PHYSICAL REVIEW B

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

(2014) Lianhua He et al.   PHYSICAL REVIEW B

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Mechanical properties and bonding feature of the YAg, CeAg, HoCu, LaAg, LaZn, and LaMg rare-earth intermetallic compounds: An ab initio study

(2013) A. Sekkal et al.   INTERMETALLICS

Shift of indirect to direct bandgap and optical response of LaAlO3 under pressure

(2012) G. Murtaza et al.   JOURNAL OF APPLIED PHYSICS

Molten salts synthesis and electrical properties of Sr- and/or Mg-doped perovskite-type LaAlO3 powders

(2012) Esmeralda Mendoza-Mendoza et al.   JOURNAL OF MATERIALS SCIENCE

Multiphase equation of state and elastic moduli of solid beryllium from first principles

(2010) G. Robert et al.   PHYSICAL REVIEW B

Screened exchange density functional applied to solids

(2010) Stewart J. Clark et al.   PHYSICAL REVIEW B

Interface relaxation and electrostatic charge depletion in the oxide heterostructure LaAlO3/SrTiO3

(2009) U. Schwingenschlögl et al.   EPL

Thermodynamics and Kinetics of Methylglyoxal Dimer Formation: A Computational Study

(2009) Hadley E. Krizner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural and elastic properties of LaAlO[sub 3] from first-principles calculations

(2008) Xin Luo et al.   JOURNAL OF APPLIED PHYSICS

Electronic defects in LaAlO3

(2007) K. Xiong et al.   MICROELECTRONIC ENGINEERING

First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

(2007) Chenliang Li et al.   PHYSICA B-CONDENSED MATTER