Electronic Properties, Linear and Nonlinear Performance of KAgCh (Ch = S, Se) Compounds: A First-Principles Study

First principles insight on structural, opto-electronic and transport properties of novel zintl-phase AMg2Bi2 (A=Sr, Ba)

(2023) Debidatta Behera et al.   JOURNAL OF SOLID STATE CHEMISTRY

Quantum Behaviour of Mg and Mg-Al-Zn Microstructure

(2023) Sahriah Basri et al.   Crystals

Electronic, optical, and thermoelectric investigations of Zintl phase AAg2Se2 (A=Sr, Ba) compounds: A first-principle approach

(2022) Debidatta Behera et al.   JOURNAL OF SOLID STATE CHEMISTRY

A comprehensive DFT analysis on structural, electronic, optical, thermoelectric, SLME properties of new Double Perovskite Oxide Pb2ScBiO6

(2022) Jisha Annie Abraham et al.   CHEMICAL PHYSICS LETTERS

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

(2022) Mumtaz Manzoor et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Theoretical Investigation of the Lead-free K2InBiX6 (X = Cl, Br) Double Perovskite Compounds Using First Principle Calculation

(2022) D. Behera et al.   JETP LETTERS

First Principles Study of New d0 Half-Metallic Ferromagnetism in CsBaC Ternary Half-Heusler Alloy

(2022) Debidatta Behera et al.   Journal of Superconductivity and Novel Magnetism

Structural, electronic, elastic, vibrational and thermodynamic properties of antiperovskites Mg3NX (X = Ge, Sn): A DFT study

(2022) Debidatta Behera et al.   PHYSICS LETTERS A

Insight on the lattice dynamics, thermodynamic and thermoelectric properties of CdYF3 perovskite: A DFT study

(2022) Mumtaz Manzoor et al.   Computational and Theoretical Chemistry

Revealing excellent electronic, optical, and thermoelectric behavior of Eu based EuAg2Y2 (Y= S/Se): For solar cell applications

(2022) Debidatta Behera et al.   Computational Condensed Matter

Structural, electronic, optical, and thermoelectric response of zintl phase AAg2S2 (A= Sr/Ba) compounds for renewable energy applications

(2022) Debidatta Behera et al.   PHYSICA B-CONDENSED MATTER

Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

(2022) D. Behera et al.   European Physical Journal Plus

Incorporation of Te in enhancing thermoelectric response of AeAg2SeTe (Ae = Sr, Ba) compounds: A DFT insight

(2022) Debidatta Behera et al.   Computational Condensed Matter

Investigation of the structural, mechanical, optoelectronic and, thermoelectric characteristics of cubic GeTiO3: An ab initio study

(2022) Mumtaz Manzoor et al.   Materials Today Communications

DFT calculations on ZnO1−x compounds for optoelectronic applications

(2021) W. Ouerghui et al.   Journal of Computational Electronics

DFT calculations of optoelectronic properties of cubic \left( \text{In_{1 - x} {\text{Al}}_{x} } \right)_{2} {\text{O}}_{3} alloys

(2021) M. S. Alkhalifah et al.   Journal of Computational Electronics

Optical properties of quaternary GaMnAsP thin layer grown by molecular beam epitaxy

(2021) W. Ouerghui et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Ab initio predictions of structures and physical properties of the KCuX (X = Se and Te) phases under pressure

(2021) M. Boualleg et al.   Computational Condensed Matter

KAgX (X = S, Se): High-Performance Layered Thermoelectric Materials for Medium-Temperature Applications

(2020) Xue-Liang Zhu et al.   ACS Applied Materials & Interfaces

Synthesis, DFT calculations, intermolecular interactions and third order nonlinear optical properties of new organoammonium tetrabromocadmate (II): (C5H6N2Cl)2[CdBr4]·H2O

(2020) Rawia Msalmi et al.   JOURNAL OF MOLECULAR STRUCTURE

Novel two-dimensional KAB (A = Cu, Au, B = S, Se) photoelectric materials with Prominent carrier mobility and optical properties

(2020) Li-Juan Ding et al.   SUPERLATTICES AND MICROSTRUCTURES

Perturbation approach to ab initio effective mass calculations

(2020) Oleg Rubel et al.   COMPUTER PHYSICS COMMUNICATIONS

A New Family of Two-Dimensional Ternary Photoelectric Materials

(2019) Wang-Ping Xu et al.   ACS Applied Materials & Interfaces

Density functional investigation of structural, electronic, optical and thermodynamic properties of Zn1−xBexO semiconductor

(2019) W. Ouerghui et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

First-principles study of structural stability, electronic properties and lattice thermal conductivity of KAgX (X = S, Se, Te)

(2019) Mahmoud M. A. Mahmoud et al.   EUROPEAN PHYSICAL JOURNAL B

Optical soliton perturbation in parabolic law medium having weak non-local nonlinearity by a couple of strategic integration architectures

(2019) Anjan Biswas et al.   Results in Physics

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

KAgSe: A New Two-Dimensional Efficient Photovoltaic Material with Layer-Independent Behaviors

(2018) Qiang Wang et al.   ACS Applied Materials & Interfaces

Variation of the hydrological regime of Bele-Shira closed basin in Southern Siberia and its reflection in the radial growth of Larix sibirica

(2017) Elena A. Babushkina et al.   Regional Environmental Change

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

New Quaternary Sb-Se-Ge-In Chalcogenide Glasses: Linear and Nonlinear Optical Properties

(2013) Sunanda Sharda et al.   JOURNAL OF ELECTRONIC MATERIALS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Improving the modified Becke-Johnson exchange potential

(2012) David Koller et al.   PHYSICAL REVIEW B

Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Preparation and structural properties of nonlinear optical borates K2(1−x)Rb2xAl2B2O7, 0

(2011) V.V. Atuchin et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Explorations of New Second-Order Nonlinear Optical Materials in the Potassium Vanadyl Iodate System

(2011) Chuan-Fu Sun et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B

A Strong Second-Harmonic Generation Material Cd4BiO(BO3)3Originating from 3-Chromophore Asymmetric Structures

(2010) Wei-Long Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bright optical spatial solitons in a photorefractive waveguide

(2010) S Shwetanshumala et al.   PHYSICA SCRIPTA

Noncentrosymmetry in New Templated Gallium Fluorophosphates

(2009) Sarah J. Choyke et al.   INORGANIC CHEMISTRY

Optical Solitons with Parabolic and Dual-Power Law Nonlinearity via Lie Symmetry Analysis

(2009) C. M. Khalique et al.   JOURNAL OF ELECTROMAGNETIC WAVES AND APPLICATIONS

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mutual-focusing of two co-propagating beams and formation of trapped spatial breather pair in saturable nonlinear media

(2008) Ram Krishna Sarkar et al.   OPTIK