First principles study on hydrogen doping induced metal-to-insulator transition in rare earth nickelates RNiO3 (R = Pr, Nd, Sm, Eu, Gd, Tb, Dy, Yb)

Pilsun Yoo; Peilin Liao

doi:10.1039/c9cp06522a

First principles study on hydrogen doping induced metal-to-insulator transition in rare earth nickelates RNiO3 (R = Pr, Nd, Sm, Eu, Gd, Tb, Dy, Yb)

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06522a ◽

2020 ◽

Vol 22 (13) ◽

pp. 6888-6895 ◽

Cited By ~ 1

Author(s):

Pilsun Yoo ◽

Peilin Liao

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

First Principles ◽

Electronic Structures ◽

Insulator Transition ◽

Chemical Doping ◽

First Principles Study ◽

Hydrogen Doping ◽

Metal To Insulator Transition

We report how the geometry and electronic structures for chemical doping induced metal-to-insulator transition in RNiO3 can be tailored by different rare-earth elements.

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Metal-to-insulator transition in SmNiO3 induced by chemical doping: a first principles study

Molecular Systems Design & Engineering ◽

10.1039/c8me00002f ◽

2018 ◽

Vol 3 (1) ◽

pp. 264-274 ◽

Cited By ~ 8

Author(s):

Pilsun Yoo ◽

Peilin Liao

Keyword(s):

First Principles ◽

Insulator Transition ◽

Chemical Doping ◽

First Principles Calculations ◽

First Principles Study ◽

Metal To Insulator Transition

We applied first principles calculations to study the chemical doping induced metal-to-insulator transition in SmNiO3.

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Effects of rare-earth elements on the oxidation behavior of γ-Ni in Ni-based single crystal superalloys: A first-principles study from a perspective of surface adsorption

Applied Surface Science ◽

10.1016/j.apsusc.2021.149173 ◽

2021 ◽

Vol 547 ◽

pp. 149173

Author(s):

Mengqin Ding ◽

Peng Hu ◽

Yi Ru ◽

Wenyue Zhao ◽

Yanling Pei ◽

...

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

Single Crystal ◽

First Principles ◽

Oxidation Behavior ◽

Surface Adsorption ◽

First Principles Study

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Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2017.09.025 ◽

2018 ◽

Vol 112 ◽

pp. 153-157 ◽

Cited By ~ 6

Author(s):

Haiyan Wang ◽

Xueyun Gao ◽

Huiping Ren ◽

Shuming Chen ◽

Zhaofeng Yao

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

First Principles ◽

Diffusion Coefficients ◽

First Principles Study

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First-principles study of the hydrogen doping influence on the geometric and electronic structures of N-doped TiO2

Chemical Physics Letters ◽

10.1016/j.cplett.2008.04.124 ◽

2008 ◽

Vol 458 (4-6) ◽

pp. 341-345 ◽

Cited By ~ 30

Author(s):

Lan Mi ◽

Yu Zhang ◽

Pei-Nan Wang

Keyword(s):

First Principles ◽

Electronic Structures ◽

Doped Tio2 ◽

First Principles Study ◽

Hydrogen Doping

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A first-principles study of B2 NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu

Chinese Physics B ◽

10.1088/1674-1056/22/2/027102 ◽

2013 ◽

Vol 22 (2) ◽

pp. 027102 ◽

Cited By ~ 2

Author(s):

Jun-Qi He ◽

You Wang ◽

Mu-Fu Yan ◽

Zhao-Yi Pan ◽

Li-Xin Guo

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

First Principles ◽

First Principles Study

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Light doping effects of rare-earth elements: Sc, Y, La and Lu in rockSalt AlN—first-principles study

Applied Physics A ◽

10.1007/s00339-021-05111-6 ◽

2021 ◽

Vol 127 (12) ◽

Author(s):

Mourad Rougab ◽

Ahmed Gueddouh

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

First Principles ◽

First Principles Study ◽

Doping Effects

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The effect of doping with rare earth elements (Sc, Y, and La) on the stability, structural, electronic and photocatalytic properties of the O-terminated ZnO surface; A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2018.06.273 ◽

2018 ◽

Vol 457 ◽

pp. 315-322 ◽

Cited By ~ 14

Author(s):

M.A. Lahmer

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

First Principles ◽

Photocatalytic Properties ◽

First Principles Study ◽

The Stability ◽

Effect Of Doping

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Doping and adsorption mechanism of modifying the eutectic Mg2Si phase in magnesium alloys with rare earth elements: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2019.144331 ◽

2020 ◽

Vol 503 ◽

pp. 144331 ◽

Cited By ~ 1

Author(s):

Wen-Duo Han ◽

Yao-Hui Li ◽

Xun-Du Li ◽

Jia Dai ◽

Ke Li

Keyword(s):

Rare Earth ◽

Rare Earth Elements ◽

Magnesium Alloys ◽

First Principles ◽

Adsorption Mechanism ◽

Mg2si Phase ◽

First Principles Study

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The electronic structures, elastic constants, dielectric permittivity, phonon spectra, thermal properties and optical response of monolayer zirconium dioxide: A first-principles study

Thin Solid Films ◽

10.1016/j.tsf.2021.138549 ◽

2021 ◽

Vol 721 ◽

pp. 138549

Author(s):

Yan Zhang ◽

Hua-Xin Chen ◽

Li Duan ◽

Ji-Bin Fan

Keyword(s):

Thermal Properties ◽

Dielectric Permittivity ◽

Elastic Constants ◽

First Principles ◽

Electronic Structures ◽

Zirconium Dioxide ◽

Optical Response ◽

First Principles Study ◽

Phonon Spectra

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Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽

10.1039/d0ra09238j ◽

2021 ◽

Vol 11 (5) ◽

pp. 3058-3070

Author(s):

Yu Zhou ◽

Lan-Ting Shi ◽

A-Kun Liang ◽

Zhao-Yi Zeng ◽

Xiang-Rong Chen ◽

...

Keyword(s):

Phase Transition ◽

High Pressure ◽

Thermodynamic Properties ◽

First Principles ◽

Electronic Structures ◽

Pressure Range ◽

Mechanical Stability ◽

First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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