First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminated cubic-phase BaTiO3(001) surfaces

Rafael Costa-Amaral; Yoshihiro Gohda

doi:10.1063/5.0008130

First-principles study of the adsorption of 3d transition metals on BaO- and TiO2-terminated cubic-phase BaTiO3(001) surfaces

The Journal of Chemical Physics ◽

10.1063/5.0008130 ◽

2020 ◽

Vol 152 (20) ◽

pp. 204701 ◽

Cited By ~ 1

Author(s):

Rafael Costa-Amaral ◽

Yoshihiro Gohda

Keyword(s):

Transition Metals ◽

First Principles ◽

Cubic Phase ◽

First Principles Study

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Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

Applied Surface Science ◽

10.1016/j.apsusc.2021.149380 ◽

2021 ◽

Vol 550 ◽

pp. 149380

Author(s):

Pornsawan Sikam ◽

Kaito Takahashi ◽

Thantip Roongcharoen ◽

Thanadol Jitwatanasirikul ◽

Chirawat Chitpakdee ◽

...

Keyword(s):

Transition Metals ◽

Electrochemical Reduction ◽

First Principles ◽

First Principles Study

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Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO 3 : a First-Principles Study

Chinese Physics Letters ◽

10.1088/0256-307x/35/1/017101 ◽

2018 ◽

Vol 35 (1) ◽

pp. 017101 ◽

Cited By ~ 2

Author(s):

Yue-Qin Wang ◽

Yin Liu ◽

Ming-Xu Zhang ◽

Fan-Fei Min

Keyword(s):

Electronic Structure ◽

Transition Metals ◽

Visible Light ◽

Light Absorption ◽

First Principles ◽

Visible Light Absorption ◽

First Principles Study

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Electronic properties of rutile TiO2 doped with 4d transition metals: First-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2012.09.077 ◽

2013 ◽

Vol 551 ◽

pp. 118-124 ◽

Cited By ~ 46

Author(s):

Kenan Song ◽

Xiaoping Han ◽

Guosheng Shao

Keyword(s):

Transition Metals ◽

Electronic Properties ◽

First Principles ◽

Rutile Tio2 ◽

First Principles Study

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First principles study of structural, electronic and magnetic properties of transition metals doped SiC monolayers for applications in spintronics

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2020.166648 ◽

2020 ◽

Vol 503 ◽

pp. 166648

Author(s):

Abdul Majid ◽

Naema Rani ◽

Salah Ud-Din Khan ◽

Zeyad Ammar Almutairi

Keyword(s):

Magnetic Properties ◽

Transition Metals ◽

First Principles ◽

Electronic And Magnetic Properties ◽

First Principles Study

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Half-metallic properties of transition metals adsorbed on WS2 monolayer: A first-principles study

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2019.01.063 ◽

2019 ◽

Vol 481 ◽

pp. 129-135 ◽

Cited By ~ 4

Author(s):

Zahra Ghasemi majd ◽

Seyed Fardin Taghizadeh ◽

Peiman Amiri ◽

Behroz Vaseghi

Keyword(s):

Transition Metals ◽

First Principles ◽

Half Metallic ◽

First Principles Study ◽

Ws2 Monolayer

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First principles study on the charge density and the bulk modulus of the transition metals and their carbides and nitrides

Chinese Physics ◽

10.1088/1009-1963/14/11/024 ◽

2005 ◽

Vol 14 (11) ◽

pp. 2287-2292 ◽

Cited By ~ 14

Author(s):

Li Cheng-Bin ◽

Li Ming-Kai ◽

Yin Dong ◽

Liu Fu-Qing ◽

Fan Xiang-Jun

Keyword(s):

Transition Metals ◽

Bulk Modulus ◽

Charge Density ◽

First Principles ◽

First Principles Study

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First principles study of structural and electronic properties of cubic phase of ZrO2 and HfO2

Physica B Condensed Matter ◽

10.1016/j.physb.2013.10.037 ◽

2014 ◽

Vol 434 ◽

pp. 7-13 ◽

Cited By ~ 26

Author(s):

Yong-Liang Yang ◽

Xiao-Li Fan ◽

Chong Liu ◽

Run-Xin Ran

Keyword(s):

Electronic Properties ◽

First Principles ◽

Cubic Phase ◽

First Principles Study ◽

Structural And Electronic Properties

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First-principles study of A7 to simple cubic phase transformation in As

Physica B Condensed Matter ◽

10.1016/j.physb.2007.06.015 ◽

2007 ◽

Vol 400 (1-2) ◽

pp. 22-25 ◽

Cited By ~ 6

Author(s):

Wenxia Feng ◽

Shouxin Cui ◽

Haiquan Hu ◽

Hong Liu

Keyword(s):

Phase Transformation ◽

First Principles ◽

Cubic Phase ◽

First Principles Study ◽

Simple Cubic

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First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

Applied Surface Science ◽

10.1016/j.apsusc.2012.03.048 ◽

2012 ◽

Vol 258 (17) ◽

pp. 6391-6397 ◽

Cited By ~ 94

Author(s):

You Xie ◽

Yi-Ping Huo ◽

Jian-Min Zhang

Keyword(s):

Transition Metals ◽

Boron Nitride ◽

First Principles ◽

Boron Nitride Nanotube ◽

No Adsorption ◽

First Principles Study

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First-principles study of optical properties of SrZrO3 in cubic phase

Solid State Communications ◽

10.1016/j.ssc.2008.08.030 ◽

2008 ◽

Vol 148 (9-10) ◽

pp. 472-475 ◽

Cited By ~ 43

Author(s):

Zhenbao Feng ◽

Haiquan Hu ◽

Shouxin Cui ◽

Chenglin Bai

Keyword(s):

Optical Properties ◽

First Principles ◽

Cubic Phase ◽

First Principles Study

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