First-Principles Calculations on the Origin of Mechanical Properties and Electronic Structures of 5d Transition Metal Monocarbides MC (M = Hf, Ta, W, Re, Os, Ir, and Pt)

2018 ◽  
Vol 87 (4) ◽  
pp. 044602 ◽  
Author(s):  
Masayuki Fukuichi ◽  
Hiroyoshi Momida ◽  
Masaaki Geshi ◽  
Masato Michiuchi ◽  
Koichi Sogabe ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

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

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36295-36302
Author(s):  
Zhinan Cao ◽  
Na Jin ◽  
Jinwen Ye ◽  
Xu Du ◽  
Ying Liu
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Al Doping ◽  
First Principles Study

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.

First-principles study on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

2014 ◽  
Vol 92 (10) ◽  
pp. 1135-1140 ◽  
Author(s):  
L. Ao ◽  
J.L. Nie ◽  
X. Xiang ◽  
X.T. Zu ◽  
J. Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Electronic Property ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Hexagonal Symmetry ◽  
Α Al2o3 ◽  
Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

Tuning the electronic structures and magnetism of two-dimensional porous C2N via transition metal embedding

2016 ◽  
Vol 18 (32) ◽  
pp. 22678-22686 ◽  
Author(s):  
Juan Du ◽  
Congxin Xia ◽  
Wenqi Xiong ◽  
Xu Zhao ◽  
Tianxing Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Electronic Structures ◽  
Two Dimensional ◽  
First Principles Calculations

Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C2N monolayers.

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