First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

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Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/27/10/107101 ◽

2018 ◽

Vol 27 (10) ◽

pp. 107101 ◽

Cited By ~ 3

Author(s):

Tong Zhang ◽

Hai-Qing Yin ◽

Cong Zhang ◽

Xuan-Hui Qu ◽

Qing-Jun Zheng

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Mn Doping ◽

Ternary Boride

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First-principles study on alloying stability, electronic structure, and mechanical properties of Al-based intermetallics

Physica B Condensed Matter ◽

10.1016/j.physb.2010.12.071 ◽

2011 ◽

Vol 406 (5) ◽

pp. 1149-1153 ◽

Cited By ~ 19

Author(s):

Y.Z. Guan ◽

H.Y. Zhang ◽

W. Li

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Study

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Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)2AlC and (W2/3Y1/3)2AlC i-MAX phases from first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aacc19 ◽

2018 ◽

Vol 30 (30) ◽

pp. 305502 ◽

Cited By ~ 2

Author(s):

Martin Dahlqvist ◽

Andreas Thore ◽

Johanna Rosen

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Max Phases ◽

Bonding Characteristics

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Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽

10.1039/d0ra02951c ◽

2020 ◽

Vol 10 (30) ◽

pp. 17829-17835

Author(s):

Xiaotian Wang ◽

Mengxin Wu ◽

Tie Yang ◽

Rabah Khenata

Keyword(s):

Phase Transition ◽

Electronic Structure ◽

First Principles ◽

Electronic Structures ◽

Heusler Alloys ◽

First Principles Calculations ◽

Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

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Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05984a ◽

2020 ◽

Vol 22 (4) ◽

pp. 2498-2508 ◽

Cited By ~ 2

Author(s):

Lingling Yu ◽

Shoutian Sun ◽

Xiang Ye

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Period Length ◽

First Principles Calculations ◽

Ribbon Width ◽

Electronic And Magnetic Properties ◽

First Principles Study ◽

Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

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Structural stability, electronic structures, mechanical properties and debye temperature of W-Re alloys: A first-principles study

Fusion Engineering and Design ◽

10.1016/j.fusengdes.2020.112081 ◽

2021 ◽

Vol 162 ◽

pp. 112081

Author(s):

Diyou Jiang ◽

Wenbo Xiao ◽

Desheng Liu ◽

Sanqiu Liu

Keyword(s):

Mechanical Properties ◽

Debye Temperature ◽

Structural Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Study

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First-principles study of Ce-doped Y3Al5O12 with Si–N incorporation: electronic structures and optical properties

Journal of Materials Chemistry C ◽

10.1039/c6tc01691j ◽

2016 ◽

Vol 4 (23) ◽

pp. 5214-5221 ◽

Cited By ~ 34

Author(s):

Lixin Ning ◽

Xiaowen Ji ◽

Yuanyuan Dong ◽

Wei Jin ◽

Yucheng Huang ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

First Principles Study ◽

N Incorporation

Effects of Si–N incorporation on electronic structures and optical properties of YAG:Ce were investigated by first-principles calculations.

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The tunable electronic structure and mechanical properties of halogenated silicene: a first-principles study

Journal of Materials Chemistry C ◽

10.1039/c4tc02758b ◽

2015 ◽

Vol 3 (13) ◽

pp. 3087-3094 ◽

Cited By ~ 36

Author(s):

Wei-Bing Zhang ◽

Zhi-Bo Song ◽

Liu-Ming Dou

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Effective Mass ◽

Elastic Properties ◽

First Principles ◽

First Principles Study ◽

Carrier Effective Mass ◽

Enhanced Stability

Halogenated silicene, with enhanced stability compared with silicene, presents a moderate and tunable direct gap with small carrier effective mass and improved elastic properties.

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Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽

10.1039/c7ra08579f ◽

2017 ◽

Vol 7 (69) ◽

pp. 43521-43530 ◽

Cited By ~ 8

Author(s):

Qingxiao Zhou ◽

Weiwei Ju ◽

Xiangying Su ◽

Yongliang Yong ◽

Xiaohong Li ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Adsorption Energy ◽

Geometric Structure ◽

First Principles ◽

First Principles Calculations ◽

First Principles Study ◽

Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

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