Electronic and magnetic behavior of transition metal-doped cubic gallium nitride: first-principles calculations

2018 ◽  
Vol 451 ◽  
pp. 295-299 ◽  
Author(s):  
Miguel J. Espitia R ◽  
Octavio Salcedo Parra ◽  
César Ortega López
Keyword(s):  
Gallium Nitride ◽  
Transition Metal ◽  
First Principles ◽  
Magnetic Behavior ◽  
First Principles Calculations ◽  
Metal Doped

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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.

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.

Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

2016 ◽  
Vol 647 ◽  
pp. 36-41 ◽  
Author(s):  
Ya Fei Zhao ◽  
Can Li ◽  
Song Lu ◽  
Li Jin Yan ◽  
Yin Yan Gong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Metal Doped

First-principles investigations of transition-metal doped bilayer WS2

2016 ◽  
Vol 18 (15) ◽  
pp. 10152-10157 ◽  
Author(s):  
Yi Yang ◽  
Xiao-Li Fan ◽  
Rui Pan ◽  
Wen-Jun Guo
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Metal Doped

The structural, electronic and magnetic properties of the AA and AB configurations of bilayer WS2 with a TM (Mn, Fe, Co, Ni) doped in the interlayer position were studied by performing first-principles calculations.

Adsorption of phosgene molecule on the transition metal-doped graphene: First principles calculations

2017 ◽  
Vol 425 ◽  
pp. 340-350 ◽  
Author(s):  
Tong Zhang ◽  
Hao Sun ◽  
Fengdi Wang ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Graphene ◽  
Metal Doped
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