The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

WIEN2k: An APW+lo program for calculating the properties of solids

(2020) Peter Blaha et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the ferromagnetic half metallic nature of Cs2NpBr6 via spin polarized density functional theory

(2020) Malak Azmat Ali et al.   Chinese Physics B

Insight into pressure tunable structural, electronic and optical properties of "Equation missing" No EquationSource Format="TEX", only image via DFT calculations

(2020) Malak Azmat Ali et al.   European Physical Journal Plus

Anion replacement effect on the physical properties of metal halide double perovskites Cs2AgInX6 (X=F, Cl, Br, I)

(2020) M. Tariq et al.   SOLID STATE COMMUNICATIONS

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

Investigation on new equiatomic quaternary Heusler compound CoCrIrSi via FP-LAPW calculations

(2019) D.M. Hoat   CHEMICAL PHYSICS

Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study

(2019) Z. Souadia et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Exploration of highly correlated Co‐based quaternary Heusler alloys for spintronics and thermoelectric applications

(2019) Ab Quyoom Seh et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Electronic structure, mechanical, thermoelectric, optical, and thermodynamic properties of yttrium‐based quaternary Heusler alloys

(2019) Srishti Singh et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

(2019) Muhammad Siddique et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3

(2019) Malak Azmat Ali et al.   Journal of Superconductivity and Novel Magnetism

Magnetism, optical, and thermoelectric response of CdFe2O4 by using DFT scheme

(2018) Q Mahmood et al.   Chinese Physics B

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

(2018) Khursheed Ahmad Parrey, Shakeel Ahmad Khandy, Ishtihadah Islam, Amel Laref, Dinesh C. Gupta, Asad Niazi et al.   JOURNAL OF ELECTRONIC MATERIALS

Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO 3 (A=Pb, Sn)

(2018) N.A. Noor et al.   JOURNAL OF SOLID STATE CHEMISTRY

Revealing optoelectronic and transport properties of potential perovskites Cs 2 PdX 6 (X = Cl, Br): A probe from density functional theory (DFT)

(2018) K.C. Bhamu et al.   SOLAR ENERGY

Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals

(2018) Kyle Frohna et al.   Nature Communications

Ab-initio prediction of structural, electronic and magnetic properties of Hexafluoromanganete(IV) complexes

(2018) M. Faizan et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

DFT understandings of structural properties, mechanical stability and thermodynamic properties of BaCfO3 perovskite

(2018) Shakeel Ahmad Khandy et al.   Materials Research Express

Electronic structure, magnetism, and hyperfine interactions in the EuRhO3 orthorhodite

(2018) Farshad Nejadsattari et al.   PHYSICA B-CONDENSED MATTER

Study of electronic, magnetic and thermoelectric properties of AV 2 O 4 (A = Zn, Cd, Hg) by using DFT approach

(2017) Q. Mahmood et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Investigation of electronic, magnetic and thermoelectric properties of Zr 2 NiZ (Z = Al,Ga) ferromagnets

(2017) Saleem Yousuf et al.   MATERIALS CHEMISTRY AND PHYSICS

DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M  =  Ga, In) perovskites

(2017) Sajad Ahmad Dar et al.   Materials Research Express

Stability of Perovskite Solar Cells: A Prospective on the Substitution of the A Cation and X Anion

(2016) Ze Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors

(2016) Constantinos C. Stoumpos et al.   CHEMISTRY OF MATERIALS

GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling

(2016) Sandeep Chettri et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Perovskite Solar Cell Stability in Humid Air: Partially Reversible Phase Transitions in the PbI2-CH3NH3I-H2O System

(2016) Zhaoning Song et al.   Advanced Energy Materials

Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water

(2015) Edoardo Mosconi et al.   CHEMISTRY OF MATERIALS

Future perspectives for spintronic devices

(2014) Atsufumi Hirohata et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Steric engineering of metal-halide perovskites with tunable optical band gaps

(2014) Marina R. Filip et al.   Nature Communications

Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis

(2013) Giacomo Giorgi et al.   Journal of Physical Chemistry Letters

Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A=La, Tl and Y) compounds

(2012) H.A. Rahnamaye Aliabad et al.   COMPUTATIONAL MATERIALS SCIENCE

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites

(2012) M. M. Lee et al.   SCIENCE

Thermoelectric Phenomena, Materials, and Applications

(2011) Terry M. Tritt   Annual Review of Materials Research

First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M=Cl, Br, I)

(2011) G. Murtaza et al.   PHYSICA B-CONDENSED MATTER

Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional

(2010) David J. Singh   PHYSICAL REVIEW B

Conversion of Direct to Indirect Bandgap and Optical Response of B Substituted InN for Novel Optical Devices Applications

(2009) Bin Amin et al.   JOURNAL OF LIGHTWAVE TECHNOLOGY

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

(2009) Akihiro Kojima et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Magnetism without magnetic impurities in ZrO2 oxide

(2008) František Máca et al.   APPLIED PHYSICS LETTERS

Half-metallic ferromagnets: From band structure to many-body effects

(2008) M. I. Katsnelson et al.   REVIEWS OF MODERN PHYSICS