first principles Latest Research Papers

Enhanced OER activity of FePc molecule by substrate effects: A first principles study

Surface Science ◽

10.1016/j.susc.2021.122000 ◽

2022 ◽

Vol 717 ◽

pp. 122000

Author(s):

Xilin Zhang ◽

Xiaodong Li ◽

Weichao Wang ◽

Zongxian Yang

Keyword(s):

First Principles ◽

Substrate Effects ◽

First Principles Study

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First-principles-based multiscale modelling of heterogeneous CoO oxidation kinetics in high-temperature thermochemical energy storage

Fuel Processing Technology ◽

10.1016/j.fuproc.2022.107164 ◽

2022 ◽

Vol 228 ◽

pp. 107164

Author(s):

Lei Liu ◽

Hui Wang ◽

Jinzhi Cai ◽

Ningsheng Cai ◽

Zhenshan Li

Keyword(s):

High Temperature ◽

Energy Storage ◽

First Principles ◽

Oxidation Kinetics ◽

Multiscale Modelling

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First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106364 ◽

2022 ◽

Vol 139 ◽

pp. 106364

Author(s):

Muhammad Saeed ◽

Akbar Ali ◽

Izaz Ul Haq ◽

Shabbir Muhammad ◽

Aijaz Rasool Chaudhry ◽

...

Keyword(s):

First Principles ◽

Optoelectronic Properties ◽

First Principles Study ◽

Crystal Phases ◽

Structural And Optoelectronic Properties

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First-principles investigations of structural, electronic and thermoelectric properties of Sb/Bi2Se3 van der Waals heterostructure

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2022.106472 ◽

2022 ◽

Vol 142 ◽

pp. 106472

Author(s):

Mohamed Ait Tamerd ◽

Adil Marjaoui ◽

Achraf El Kasmi ◽

Mhamed Assebban ◽

Mustapha Diani ◽

...

Keyword(s):

Thermoelectric Properties ◽

First Principles ◽

Van Der Waals ◽

Van Der Waals Heterostructure

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First-principles studies of electronic structure, magnetic and optical properties of rare-earth (RE= Sm, Eu, Gd, and Er) doped ZnS

Computational Condensed Matter ◽

10.1016/j.cocom.2021.e00632 ◽

2022 ◽

Vol 30 ◽

pp. e00632

Author(s):

H. Hedjar ◽

S. Meskine ◽

A. Boukortt ◽

H. Bennacer ◽

M.R. Benzidane

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Rare Earth ◽

First Principles ◽

Er Doped

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First-principles calculations on electronic, optical and photocatalytic properties of BiNbO4

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106391 ◽

2022 ◽

Vol 140 ◽

pp. 106391

Author(s):

Rui-Bing Luo ◽

Wei Zeng ◽

Yi-Dan Wu ◽

Wen-Long Jiang ◽

Bin Tang ◽

...

Keyword(s):

First Principles ◽

Photocatalytic Properties ◽

First Principles Calculations

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First-principles study of metal-semiconductor contact OF CS and X2CO2 (X=Ti, Zr, Hf) monolayers

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106424 ◽

2022 ◽

Vol 141 ◽

pp. 106424

Author(s):

M.U. Ashraf ◽

Haya Khan ◽

M. Munawar ◽

Haleem Ud Din ◽

M. Idrees ◽

...

Keyword(s):

First Principles ◽

First Principles Study ◽

Semiconductor Contact

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Phonon transport in Zintl Ba2ZnAs2 and Ba2ZnSb2: A first-principles study

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2021.106446 ◽

2022 ◽

Vol 141 ◽

pp. 106446

Author(s):

Wenya Zhai ◽

Lanwei Li ◽

Mengmeng Zhao ◽

Qiuyuan Hu ◽

Jingyu Li ◽

...

Keyword(s):

First Principles ◽

Phonon Transport ◽

First Principles Study

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A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study

Energy Reports ◽

10.1016/j.egyr.2021.12.016 ◽

2022 ◽

Vol 8 ◽

pp. 904-910

Author(s):

Aina Gong ◽

Yue Feng ◽

Chi Liu ◽

Jiaojiao Chen ◽

Zhenjia Wang ◽

...

Keyword(s):

Solar Cell ◽

First Principles ◽

Van Der Waals ◽

First Principles Study

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Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A = Li/Na) Fe-based superconducting compounds: A first principles study

Computational Materials Science ◽

10.1016/j.commatsci.2021.111170 ◽

2022 ◽

Vol 204 ◽

pp. 111170

Author(s):

Soumyadeep Ghosh ◽

Haranath Ghosh

Keyword(s):

Crystal Field ◽

First Principles ◽

Crystal Field Splitting ◽

Field Splitting ◽

First Principles Study ◽

Lifshitz Transition ◽

Superconducting Compounds

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first principles
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Enhanced OER activity of FePc molecule by substrate effects: A first principles study

First-principles-based multiscale modelling of heterogeneous CoO oxidation kinetics in high-temperature thermochemical energy storage

First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases

First-principles investigations of structural, electronic and thermoelectric properties of Sb/Bi2Se3 van der Waals heterostructure

First-principles studies of electronic structure, magnetic and optical properties of rare-earth (RE= Sm, Eu, Gd, and Er) doped ZnS

First-principles calculations on electronic, optical and photocatalytic properties of BiNbO4

First-principles study of metal-semiconductor contact OF CS and X2CO2 (X=Ti, Zr, Hf) monolayers

Phonon transport in Zintl Ba2ZnAs2 and Ba2ZnSb2: A first-principles study

A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A = Li/Na) Fe-based superconducting compounds: A first principles study

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first principlesRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Enhanced OER activity of FePc molecule by substrate effects: A first principles study

First-principles-based multiscale modelling of heterogeneous CoO oxidation kinetics in high-temperature thermochemical energy storage

First-principles study of the structural and optoelectronic properties of ANbO3 (A = Na, K and Rb) in four crystal phases

First-principles investigations of structural, electronic and thermoelectric properties of Sb/Bi2Se3 van der Waals heterostructure

First-principles studies of electronic structure, magnetic and optical properties of rare-earth (RE= Sm, Eu, Gd, and Er) doped ZnS

First-principles calculations on electronic, optical and photocatalytic properties of BiNbO4

First-principles study of metal-semiconductor contact OF CS and X2CO2 (X=Ti, Zr, Hf) monolayers

Phonon transport in Zintl Ba2ZnAs2 and Ba2ZnSb2: A first-principles study

A promising ZnO/Graphene van der Waals heterojunction as solar cell devices: A first-principles study

Pressure induced Lifshitz transition and anomalous crystal field splitting in AFeAs (A = Li/Na) Fe-based superconducting compounds: A first principles study

first principles
Recently Published Documents