First principle investigation of structural and electronic properties of bulk ZnSe

2015 ◽  
Author(s):  
Swati Khatta ◽  
S. K. Tripathi ◽  
Satya Prakash
Keyword(s):  
Electronic Properties ◽  
First Principle ◽  
Structural And Electronic Properties

scholarly journals First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

2015 ◽  
Vol 33 (2) ◽  
pp. 251-258
Author(s):  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Mustapha Ishak-Boushaki ◽  
Miloud Boutaleb ◽  
Abdelkader Tadjer
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
The Difference ◽  
Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

scholarly journals Unexpected bowing band evolution in an all-inorganic CsSn1−xPbxBr3 perovskite

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26407-26413
Author(s):  
Yufan Xia ◽  
Yuxuan Chen ◽  
Tian Luo ◽  
Hongyao Liang ◽  
Yujia Gao ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principle ◽  
Inorganic Perovskite ◽  
First Principle Calculations ◽  
Structural And Electronic Properties

We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn1−xPbxBr3, compared with the mixed perovskite compound MAyCs1−ySn1−xPbxBr3, based on first-principle calculations.

First-Principle Study on Structural and Electronic Properties of Pristine and Adsorbed LiF Nanotubes

2012 ◽  
Vol 116 (2) ◽  
pp. 1650-1657 ◽  
Author(s):  
Su-Fang Wang ◽  
Li-Yong Chen ◽  
Yan Zhang ◽  
Jian-Min Zhang ◽  
Vincent Ji ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principle ◽  
Structural And Electronic Properties
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