Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

Tanveer Hussain; Tuhina Adit Maark; Biswarup Pathak; Rajeev Ahuja

doi:10.1063/1.4826521

Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

AIP Advances ◽

10.1063/1.4826521 ◽

2013 ◽

Vol 3 (10) ◽

pp. 102117 ◽

Cited By ~ 8

Author(s):

Tanveer Hussain ◽

Tuhina Adit Maark ◽

Biswarup Pathak ◽

Rajeev Ahuja

Keyword(s):

Transition Metals ◽

Density Functional Calculations ◽

Density Functional ◽

Hydrogen Desorption ◽

Hybrid Density Functional

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Impurity-bound small polarons in ZnO: Hybrid density functional calculations

Physical Review B ◽

10.1103/physrevb.80.115217 ◽

2009 ◽

Vol 80 (11) ◽

Cited By ~ 62

Author(s):

Mao-Hua Du ◽

S. B. Zhang

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Hybrid Density Functional ◽

Small Polarons

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Hybrid Density Functional Calculations of Formic Acid on Anatase TiO2(101) Surfaces

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b06957 ◽

2017 ◽

Vol 121 (32) ◽

pp. 17417-17420 ◽

Cited By ~ 5

Author(s):

L. Kou ◽

Th. Frauenheim ◽

A. L. Rosa ◽

E. N. Lima

Keyword(s):

Formic Acid ◽

Density Functional Calculations ◽

Density Functional ◽

Anatase Tio2 ◽

Hybrid Density Functional

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Interpolative Separable Density Fitting Decomposition for Accelerating Hybrid Density Functional Calculations with Applications to Defects in Silicon

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00807 ◽

2017 ◽

Vol 13 (11) ◽

pp. 5420-5431 ◽

Cited By ~ 17

Author(s):

Wei Hu ◽

Lin Lin ◽

Chao Yang

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Density Fitting ◽

Hybrid Density Functional

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Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

Computer Physics Communications ◽

10.1016/j.cpc.2018.04.010 ◽

2018 ◽

Vol 230 ◽

pp. 21-26 ◽

Cited By ~ 3

Author(s):

Jaewook Kim ◽

Sungwoo Kang ◽

Jaechang Lim ◽

Sang-Yeon Hwang ◽

Woo Youn Kim

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Real Space ◽

Numerical Grid ◽

Hybrid Density Functional

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Effect of substituted VIB transition metals on structural, electronic and magnetic properties of indium oxide: spin density functional calculations

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2020.1842935 ◽

2020 ◽

pp. 1-11

Author(s):

Worasak Sukkabot

Keyword(s):

Magnetic Properties ◽

Transition Metals ◽

Spin Density ◽

Indium Oxide ◽

Density Functional Calculations ◽

Density Functional ◽

Electronic And Magnetic Properties

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Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/292/1/012020 ◽

2018 ◽

Vol 292 ◽

pp. 012020

Author(s):

M F Lu ◽

C P Zhou ◽

Q Q Li ◽

C L Zhang ◽

H F Shi

Keyword(s):

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Hybrid Density Functional

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Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations

Journal of Applied Physics ◽

10.1063/1.5086799 ◽

2019 ◽

Vol 125 (16) ◽

pp. 165703

Author(s):

Kodchakorn Simalaotao ◽

Pakpoom Reunchan ◽

Naoto Umezawa ◽

Jiraroj T-Thienprasert ◽

Adisak Boonchun

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Native Defects ◽

Hybrid Density Functional

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Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

Journal of Chemical Theory and Computation ◽

10.1021/ct200558j ◽

2011 ◽

Vol 8 (1) ◽

pp. 80-90 ◽

Cited By ~ 46

Author(s):

Xuefei Xu ◽

Donald G. Truhlar

Keyword(s):

Transition Metals ◽

Density Functional Calculations ◽

Density Functional ◽

Effective Core Potentials

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Correlated electronic structures of group-V transition metal dichalcogenide monolayers from hybrid density-functional calculations

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.10.063 ◽

2016 ◽

Vol 100 ◽

pp. 997-1005 ◽

Cited By ~ 4

Author(s):

Peng-Ru Huang ◽

Qing-Yuan Chen ◽

Hridis K. Pal ◽

Markus Kindermann ◽

Chao Cao ◽

...

Keyword(s):

Transition Metal ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Transition Metal Dichalcogenide ◽

Group V ◽

Hybrid Density Functional

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Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

Physical Review B ◽

10.1103/physrevb.75.195128 ◽

2007 ◽

Vol 75 (19) ◽

Cited By ~ 231

Author(s):

C. Franchini ◽

R. Podloucky ◽

J. Paier ◽

M. Marsman ◽

G. Kresse

Keyword(s):

Ground State ◽

Density Functional Calculations ◽

Density Functional ◽

Manganese Oxides ◽

Ground State Properties ◽

Hybrid Density Functional

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