First principles calculation of isolated intermediate bands formation in a transition metal-doped chalcopyrite-type semiconductor

physica status solidi (a) ◽

10.1002/pssa.200566179 ◽

2006 ◽

Vol 203 (6) ◽

pp. 1395-1401 ◽

Author(s):

P. Palacios ◽

K. Sánchez ◽

J. C. Conesa ◽

P. Wahnón

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Calculation ◽

Type Semiconductor ◽

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Electronic Structures and Magnetic Properties of Transition Metal Doped CsPbI3 Perovskite Compounds by First-Principles Calculation

Physics of the Solid State ◽

10.1134/s1063783419060258 ◽

2019 ◽

Vol 61 (6) ◽

pp. 1074-1085

Author(s):

Atsushi Suzuki ◽

Takeo Oku

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculation ◽

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First-principles calculation of electronic density of states and Seebeck coefficient in transition-metal-doped Si–Ge alloys

Solid State Communications ◽

10.1016/j.ssc.2020.114115 ◽

2021 ◽

Vol 323 ◽

pp. 114115

Author(s):

Ryo Yamada ◽

Akira Masago ◽

Tetsuya Fukushima ◽

Hikari Shinya ◽

Tien Quang Nguyen ◽

...

Keyword(s):

Transition Metal ◽

Seebeck Coefficient ◽

Density Of States ◽

First Principles ◽

First Principles Calculation ◽

Electronic Density ◽

Electronic Density Of States ◽

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Correction to: Structural, Electronic and Tunable Magnetic Properties of Transition Metal Doped Rh8 Cluster from First Principles Calculation

Journal of Cluster Science ◽

10.1007/s10876-018-1409-z ◽

2018 ◽

Vol 29 (6) ◽

pp. 1353-1353

Author(s):

Juan Cheng ◽

Jin Lv ◽

Hai Shun Wu

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

First Principles Calculation ◽

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Structural, Electronic and Tunable Magnetic Properties of Transition Metal Doped Rh8 Cluster from First Principles Calculation

Journal of Cluster Science ◽

10.1007/s10876-018-1385-3 ◽

2018 ◽

Vol 29 (5) ◽

pp. 921-932

Author(s):

Juan Cheng ◽

Jin Lv ◽

Hai Shun Wu

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

First Principles Calculation ◽

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Magnetic Properties of Transition Metal Doped 3C-SiC Nanowires Based on First Principles Calculation

2019 IEEE International Conference on Electron Devices and Solid-State Circuits (EDSSC) ◽

10.1109/edssc.2019.8753942 ◽

2019 ◽

Author(s):

Jianing Su ◽

Ying Yang ◽

Shaohuan Ning

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

First Principles Calculation ◽

Sic Nanowires ◽

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First-principles calculation of stable magnetic state and Curie temperature in transition metal doped III-V semiconductors

Computational Condensed Matter ◽

10.1016/j.cocom.2016.10.001 ◽

2016 ◽

Vol 9 ◽

pp. 67-71 ◽

Author(s):

M. Shahjahan ◽

I.M. Razzakul ◽

M.M. Rahman

Keyword(s):

Transition Metal ◽

Curie Temperature ◽

First Principles ◽

Magnetic State ◽

First Principles Calculation ◽

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First-principles study of the transition metal-doped iron-based superconductor AFe2As2 (A = Ba, Sr)

Journal of Materials Science ◽

10.1007/s10853-021-06342-x ◽

2021 ◽

Author(s):

Li Li ◽

Jiajun Wang ◽

Yao Liang ◽

Yan Cui ◽

Hualong Tao ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Study ◽

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Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

Journal of Materials Chemistry A ◽

10.1039/c8ta11286j ◽

2019 ◽

Vol 7 (9) ◽

pp. 4971-4976 ◽

Author(s):

Tongtong Wang ◽

Xiaosong Guo ◽

Jingyan Zhang ◽

Wen Xiao ◽

Pinxian Xi ◽

...

Keyword(s):

Electronic Structure ◽

Catalytic Activity ◽

Transition Metal ◽

Hydrogen Evolution Reaction ◽

Systematic Study ◽

First Principles ◽

Transition Metal Doping ◽

First Principles Calculations ◽

Structure Modulation ◽

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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Transition Metal-doped Ru Nanoparticles Loaded on Metal Hydrides for Efficient Ammonia Synthesis from First Principles

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b10544 ◽

2019 ◽

Vol 124 (2) ◽

pp. 1529-1534

Author(s):

Takuya Nakao ◽

Tomofumi Tada ◽

Hideo Hosono

Keyword(s):

Transition Metal ◽

First Principles ◽

Ammonia Synthesis ◽

Metal Hydrides ◽

Ru Nanoparticles ◽

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Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

Catalysis Science & Technology ◽

10.1039/d1cy00302j ◽

2021 ◽

Author(s):

Yogeshwaran Krishnan ◽

Sateesh Bandaru ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Evolution ◽

First Principles ◽

Density Functional ◽

Iron Phosphate ◽

Functional Theory ◽

First Principles Study ◽

Metal Doped ◽

Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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