Structural, elastic and electronic properties of transition metal carbides TMC (TM=Ti, Zr, Hf and Ta) from first-principles calculations

2011 ◽  
Vol 151 (8) ◽  
pp. 602-606 ◽  
Author(s):  
Hui Li ◽  
Litong Zhang ◽  
Qingfeng Zeng ◽  
Kang Guan ◽  
Kaiyuan Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Transition Metal Carbides

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

scholarly journals Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study

2020 ◽  
Vol 8 (15) ◽  
pp. 5211-5221 ◽  
Author(s):  
Jiaqi Zhou ◽  
Mohammad Khazaei ◽  
Ahmad Ranjbar ◽  
Vei Wang ◽  
Thomas D. Kühne ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Free Electron ◽  
Chemical Characteristics ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Electron States ◽  
Transition Metal Carbides ◽  
Physical And Chemical Characteristics ◽  
Physical And Chemical

Two-dimensional transition metal carbides and nitrides (named as MXenes) and their functionalized ones exhibit various physical and chemical characteristics.

scholarly journals Electronic properties and applications of MXenes: a theoretical review

2017 ◽  
Vol 5 (10) ◽  
pp. 2488-2503 ◽  
Author(s):  
Mohammad Khazaei ◽  
Ahmad Ranjbar ◽  
Masao Arai ◽  
Taizo Sasaki ◽  
Seiji Yunoki
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Materials Science ◽  
Science And Technology ◽  
Max Phase ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Chemical Exfoliation

The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity to materials science and technology.

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

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