Ab initio study of double perovskites Ba2DySbO6

Ab-initio study of lead-free double Perovskites Cs2AgZBr6 (Z = Bi, Sb) for Solar cells and other renewable energy applications

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2021.122781 ◽

2022 ◽

Vol 306 ◽

pp. 122781

Author(s):

Muhammad Waqas Mukhtar ◽

M. Ramzan ◽

Muhammad Rashid ◽

Altaf Hussain ◽

Muhammad Imran ◽

...

Keyword(s):

Renewable Energy ◽

Solar Cells ◽

Ab Initio ◽

Lead Free ◽

Double Perovskites ◽

Ab Initio Study ◽

Energy Applications

Download Full-text

Electronic and Magnetic Properties of 5d1, 5d2, and 5d3 Double Perovskites Ba2MOsO6 (M = K, Ca, and Sc): Ab Initio Study

Inorganic Chemistry ◽

10.1021/acs.inorgchem.8b00085 ◽

2018 ◽

Vol 57 (8) ◽

pp. 4441-4447 ◽

Cited By ~ 2

Author(s):

Min Liu ◽

Cui-E Hu ◽

Xiang-Rong Chen

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Double Perovskites ◽

Ab Initio Study ◽

Electronic And Magnetic Properties

Download Full-text

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb 2 XGaBr 6 (XNa, K)

International Journal of Energy Research ◽

10.1002/er.6455 ◽

2021 ◽

Author(s):

Anwar Ul Haq ◽

Ghulam M. Mustafa ◽

Muhammad Amin ◽

Shahid M. Ramay ◽

Asif Mahmood

Keyword(s):

Ab Initio ◽

Thermoelectric Properties ◽

Double Perovskites ◽

Ab Initio Study ◽

Direct Bandgap

Download Full-text

Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections

Materials Science and Engineering B ◽

10.1016/j.mseb.2005.09.036 ◽

2006 ◽

Vol 126 (2-3) ◽

pp. 133-138 ◽

Cited By ~ 28

Author(s):

Daniel Stoeffler ◽

Silviu Colis

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Oxygen Vacancies ◽

Double Perovskites ◽

Ab Initio Study

Download Full-text

Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M=Mg, Ni, Zn)

Computational Materials Science ◽

10.1016/j.commatsci.2013.04.053 ◽

2013 ◽

Vol 77 ◽

pp. 316-321 ◽

Cited By ~ 25

Author(s):

O. Sahnoun ◽

H. Bouhani-Benziane ◽

M. Sahnoun ◽

M. Driz ◽

C. Daul

Keyword(s):

Thermodynamic Properties ◽

Ab Initio ◽

Double Perovskites ◽

Ab Initio Study

Download Full-text

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

Journal of Crystal Growth ◽

10.1016/s0022-0248(97)00696-9 ◽

1998 ◽

Vol 184-185 (1-2) ◽

pp. 80-84 ◽

Cited By ~ 1

Author(s):

W Faschinger

Keyword(s):

Ab Initio ◽

Ab Initio Study

Download Full-text

Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0 u + - X0 g + , A1 u - X0 g + and B'1 u - X0 g + radiative transition intensities

Molecular Physics ◽

10.1080/002689700750036980 ◽

2000 ◽

Vol 98 (23) ◽

pp. 1973-1979 ◽

Cited By ~ 2

Author(s):

A. Zaitsevskii, E. A. Pazyuk, A. V. St

Keyword(s):

Ab Initio ◽

Radiative Transition ◽

Molecular Iodine ◽

Ab Initio Study ◽

Theoretical Spectroscopy

Download Full-text

Carrier Transport in 2-D Materials: an Ab Initio Study

10.29363/nanoge.ngfm.2019.035 ◽

2019 ◽

Author(s):

Mathieu Luisier ◽

Aron Szabo ◽

Cedric Klinkert ◽

Christian Stieger ◽

Martin Rau ◽

...

Keyword(s):

Ab Initio ◽

Carrier Transport ◽

Ab Initio Study

Download Full-text

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. Part 1: CH2Br2

10.21236/ada382639 ◽

2000 ◽

Author(s):

Florent Lous ◽

Robert E. Huie ◽

Michael J. Kurylo

Keyword(s):

Hydroxyl Radical ◽

Ab Initio ◽

Ab Initio Study ◽

Kinetics Of

Download Full-text

Ion solvation by dipolar aprotic solvents. An ab initio study

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19870006 ◽

1987 ◽

Vol 52 (1) ◽

pp. 6-13 ◽

Cited By ~ 2

Author(s):

Petr Kyselka ◽

Zdeněk Havlas ◽

Ivo Sláma

Keyword(s):

Ab Initio ◽

Geometry Optimization ◽

Molecular Structures ◽

Dimethyl Sulphoxide ◽

Ion Solvation ◽

Interaction Energies ◽

Ab Initio Study ◽

Solvation Energies ◽

Dipolar Aprotic Solvents ◽

Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

Download Full-text