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Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Scientific reports, 2021-03, Vol.11 (1), p.6965-6965, Article 6965

2021

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Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)

Solar energy, 2018-03, Vol.162 (C), p.336-343

2018

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Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation

Journal of alloys and compounds, 2020-03, Vol.817 (C), p.152758, Article 152758

2020

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Compton profiles of MoP and WP: Validation of second order generalized gradient approximation

Computational materials science, 2012-02, Vol.53 (1), p.89-93

2012

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Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (XNb, Ta) compounds

Journal of alloys and compounds, 2022-02, Vol.893, p.162332, Article 162332

2022

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Improving the optical and thermoelectric properties of Cs 2 InAgCl 6 with heavy substitutional doping: a DFT insight

RSC advances, 2021-01, Vol.11 (10), p.5521-5528

2021

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Thermoelectric properties of tetragonal half-Heusler compounds, TiXSb (X = Ge, Si): A probe from Density Functional Theory (DFT)

Journal of alloys and compounds, 2017-12, Vol.726, p.1155-1160

2017

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Electronic and Optical Properties of ZnAl2Se4 and Its Use in Solar Cell

Macromolecular symposia., 2017-12, Vol.376 (1), p.n/a

2017

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Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

Journal of electronic materials, 2016, Vol.45 (1), p.615-623

2016

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Density functional study of AgScO2: Electronic and optical properties

Pramāṇa, 2017-07, Vol.89 (1)

2017

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Electronic structure of ceramic CrSi2 and WSi2: Compton spectroscopy and ab-initio calculations

The Journal of physics and chemistry of solids, 2013-05, Vol.74 (5), p.765-771

2013

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

Chinese physics B, 2018-03, Vol.27 (3)

2018

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Exploring the electronic and optical properties of AgInO2

AIP Conference Proceedings, 2016, Vol.1728 (1)

2016

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Elastic and Electronic Properties of TiC and TiN Crystals

Macromolecular symposia., 2015-11, Vol.357 (1), p.129-132

2015

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Improving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight

RSC advances, 2021-02, Vol.11 (10), p.5521-5528

2021

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Spatial–temporal spectroscopy characterizations and electronic structure of methylammonium perovskites

MRS communications, 2018-09, Vol.8 (3), p.961-969

2018

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Nature of bonding in CaTiO3 and SrTiO3: A Compton scattering study

Radiation physics and chemistry (Oxford, England : 1993), 2012-07, Vol.81 (7), p.728-734

2012

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First principles investigations of electronics, magnetic, and thermoelectric properties of rare earth based PrYO3(Y=Cr, V) perovskites

Current Applied Physics, 2017, 17(11), , pp.1539-1546

2017

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Compton profile study and electronic properties of tantalum diboride

Applied radiation and isotopes, 2013-07, Vol.77, p.38-43

2013

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Unveiling the dehydrogenation mechanism of 1,1,6,6-tetracyclohexylhexane: A first-principles study

International journal of hydrogen energy, 2023-12, Vol.48 (96), p.37811-37818

2023

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A Compton scattering study of refractory niobium diborides

Applied radiation and isotopes, 2012-06, Vol.70 (6), p.942-945

2012

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Dehydrogenation of a liquid organic hydrogen carrier compound 1-(3-cyclohexylpropyl)-3-ethylcyclohexane: A density functional theory study

International journal of hydrogen energy, 2022-02, Vol.47 (16), p.9635-9642

2022

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Exploring the catalytic properties of Ti2CO2 MXene decorated with Cu-cluster for Hydrogen evolution reaction

Applied surface science, 2023-12, Vol.641, p.158439, Article 158439

2023

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Designing a bimetallic transition metal oxide/hydroxide composite for effective electrocatalytic oxygen evolution reaction

Applied surface science, 2021-10, Vol.562, p.150253, Article 150253

2021

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Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

AIP conference proceedings, 2018, Vol.1953 (1)

2018

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Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)

Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation

Compton profiles of MoP and WP: Validation of second order generalized gradient approximation

Ab-initio investigations for structural, mechanical, optoelectronic, and thermoelectric properties of Ba2SbXO6 (XNb, Ta) compounds

Improving the optical and thermoelectric properties of Cs 2 InAgCl 6 with heavy substitutional doping: a DFT insight

Thermoelectric properties of tetragonal half-Heusler compounds, TiXSb (X = Ge, Si): A probe from Density Functional Theory (DFT)

Electronic and Optical Properties of ZnAl2Se4 and Its Use in Solar Cell

Electronic, Optical and Thermoelectric Properties of 2H-CuAlO2: A First Principles Study

Density functional study of AgScO2: Electronic and optical properties

Electronic structure of ceramic CrSi2 and WSi2: Compton spectroscopy and ab-initio calculations

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

Exploring the electronic and optical properties of AgInO2

Elastic and Electronic Properties of TiC and TiN Crystals

Improving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight

Spatial–temporal spectroscopy characterizations and electronic structure of methylammonium perovskites

Nature of bonding in CaTiO3 and SrTiO3: A Compton scattering study

First principles investigations of electronics, magnetic, and thermoelectric properties of rare earth based PrYO3(Y=Cr, V) perovskites

Compton profile study and electronic properties of tantalum diboride

Unveiling the dehydrogenation mechanism of 1,1,6,6-tetracyclohexylhexane: A first-principles study

A Compton scattering study of refractory niobium diborides

Dehydrogenation of a liquid organic hydrogen carrier compound 1-(3-cyclohexylpropyl)-3-ethylcyclohexane: A density functional theory study

Exploring the catalytic properties of Ti2CO2 MXene decorated with Cu-cluster for Hydrogen evolution reaction

Designing a bimetallic transition metal oxide/hydroxide composite for effective electrocatalytic oxygen evolution reaction

Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

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