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

Lan Mi; Yu Zhang; Pei-Nan Wang

doi:10.1016/j.cplett.2008.04.124

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

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.

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

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.

First-principles study on the electronic structures and magnetic properties of TM-doped (TM = V, Cr, Mn, and Fe) tetragonal ScN monolayer

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2021.167764 ◽

2021 ◽

Vol 527 ◽

pp. 167764

Author(s):

Xiang Lin ◽

Zhuo Mao ◽

Shengjie Dong ◽

Xiaodong Jian ◽

Rong Han ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Study

First-Principles Study of La Doping Effects on the Electronic Structures and Photocatalytic Properties of Anatase TiO2

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/28/cjcp1503038 ◽

2015 ◽

Vol 28 (6) ◽

pp. 681-687 ◽

Cited By ~ 1

Author(s):

Ping Huang ◽

Bo Shang ◽

Ling-jie Li ◽

Jing-lei Lei

Keyword(s):

First Principles ◽

Electronic Structures ◽

Anatase Tio2 ◽

Photocatalytic Properties ◽

La Doping ◽

First Principles Study ◽

Doping Effects

First-principles study of interface relaxation effect on interface and electronic structures of InAs/GaSb superlattices with different interface types

Superlattices and Microstructures ◽

10.1016/j.spmi.2010.11.006 ◽

2011 ◽

Vol 49 (1) ◽

pp. 81-90 ◽

Cited By ~ 7

Author(s):

Wei-Feng Sun ◽

Mei-Cheng Li ◽

Lian-Cheng Zhao

Keyword(s):

First Principles ◽

Electronic Structures ◽

Relaxation Effect ◽

First Principles Study

First-principles study on the atomic and electronic structures of the Au/Si(111)-α(√3 × √3)R30° surface

e-Journal of Surface Science and Nanotechnology ◽

10.1380/ejssnt.2004.146 ◽

2004 ◽

Vol 2 ◽

pp. 146-150 ◽

Cited By ~ 8

Author(s):

Takuya Kadohira ◽

Jun Nakamura ◽

Satoshi Watanabe

Keyword(s):

First Principles ◽

Electronic Structures ◽

First Principles Study

First principles study of electronic structures of Cd0.9375Co0.0625X (X = S, Se, Te) for magnetic, optical and thermoelectric device applications

Materials Science and Engineering B ◽

10.1016/j.mseb.2018.12.006 ◽

2018 ◽

Vol 238-239 ◽

pp. 50-60 ◽

Cited By ~ 2

Author(s):

M. Hassan ◽

N. Akhtar ◽

Q. Mahmood ◽

A. Laref

Keyword(s):

First Principles ◽

Electronic Structures ◽

Thermoelectric Device ◽

First Principles Study ◽

Device Applications

First-principles study on the electronic structures of spin-Peierls compound GeCuO3

Acta Physica Sinica ◽

10.7498/aps.57.2368 ◽

2008 ◽

Vol 57 (4) ◽

pp. 2368

Author(s):

Ming Xing ◽

Fan Hou-Gang ◽

Hu Fang ◽

Wang Chun-Zhong ◽

Meng Xing ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

First Principles Study

First-principles Study of Geometric and Electronic Structures of Si(111)-√7 × √3-In Surface Reconstruction

Chinese Journal of Chemical Physics ◽

10.1088/1674-0068/25/04/403-408 ◽

2012 ◽

Vol 25 (4) ◽

pp. 403-408 ◽

Cited By ~ 5

Author(s):

Bo Shang ◽

Lan-feng Yuan ◽

Jin-long Yang

Keyword(s):

Surface Reconstruction ◽

First Principles ◽

Electronic Structures ◽

First Principles Study

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

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)

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

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

First-principles study on the electronic structures and magnetic properties of TM-doped (TM = V, Cr, Mn, and Fe) tetragonal ScN monolayer

First-Principles Study of La Doping Effects on the Electronic Structures and Photocatalytic Properties of Anatase TiO2

First-principles study of interface relaxation effect on interface and electronic structures of InAs/GaSb superlattices with different interface types

First-principles study on the atomic and electronic structures of the Au/Si(111)-α(√3 × √3)R30° surface

First principles study of electronic structures of Cd0.9375Co0.0625X (X = S, Se, Te) for magnetic, optical and thermoelectric device applications

First-principles study on the electronic structures of spin-Peierls compound GeCuO3

First-principles Study of Geometric and Electronic Structures of Si(111)-√7 × √3-In Surface Reconstruction

First principles study of electronic structures of Cd0.9375Co0.0625X (X = S, Se, Te) for magnetic, optical and thermoelectric device applications