Effect of strain on the structural and electronic properties of transition metal-doped arsenene nanoribbons: An ab-initio approach

Pramana ◽  
2019 ◽  
Vol 93 (3) ◽  
Author(s):  
Satyendra Singh Chauhan ◽  
Shobhna Ferwani ◽  
Pankaj Srivastava
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Ab Initio Approach ◽  
Metal Doped

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.

Structural and electronic properties of rhodium surfaces: an ab initio approach

1996 ◽  
Vol 346 (1-3) ◽  
pp. 300-321 ◽  
Author(s):  
A Eichler ◽  
J Hafner ◽  
J Furthmüller ◽  
G Kresse
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Ab Initio Approach

scholarly journals Structural and electronic properties of LiMnO2 doped with transition metals: A first-principles study

2021 ◽  
Vol 2145 (1) ◽  
pp. 012035
Author(s):  
Nontawat Chaiyaocha ◽  
Worasak Sukkabot
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Electronic Properties ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Diffusion Channel ◽  
Volumetric Expansion ◽  
Structural And Electronic Properties ◽  
Metal Doped ◽  
D Orbitals

Abstract A spin density functional calculations of structural and electronic properties of LiMnO2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO2 cathode materials to improve the performance of lithium batteries.

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