FIRST-PRINCIPLE MODELING OF THE ELECTRONIC STRUCTURE OF MCN2 CRYSTALS (M: Be, Mg, Ca, Zn, Cd, Hg)

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

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First principle study on the electronic structure of NbB and ZrB under pressure

Material Science and Environmental Engineering ◽

10.1201/b19346-83 ◽

2015 ◽

pp. 399-401

Author(s):

Y Chai

Keyword(s):

Electronic Structure ◽

First Principle

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First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

Chemical Physics Letters ◽

10.1016/j.cplett.2007.09.038 ◽

2007 ◽

Vol 447 (4-6) ◽

pp. 181-186 ◽

Cited By ~ 141

Author(s):

A.J. Du ◽

Sean C. Smith ◽

G.Q. Lu

Keyword(s):

Electronic Structure ◽

Boron Nitride ◽

Doping Effect ◽

First Principle ◽

C Doping

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Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study

Volume 1: Plant Operations, Maintenance, Engineering, Modifications, Life Cycle and Balance of Plant; Nuclear Fuel and Materials; Radiation Protection and Nuclear Technology Applications ◽

10.1115/icone21-15407 ◽

2013 ◽

Author(s):

Chunhai Lu ◽

Wenkai Chen ◽

Min Chen ◽

Shijun Ni ◽

Chengjiang Zhang

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Zirconium Alloy ◽

Local Density ◽

Partial Density ◽

Total Density ◽

First Principle ◽

Density Of State ◽

Virtual Crystal Approximation ◽

Anisotropic Mechanical Properties

The local-density approximation (LDA) coupled with the virtual crystal approximation (VCA) method electronic structure is applied to evaluate elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio mechanic properties of metal zirconium, Zircaloy-2 and Zircaloy-4. The results show that there is no obvious difference in band structure and total density of state (DOS) between metal zirconium and zirconium alloy. However, p and d electron partial density of state (PDOS) presents the slight difference between metal zirconium and zirconium alloy. Zircaloy-2 and Zircaloy-4 present better elastic mechanical properties than metal zirconium. The metal zirconium and zirconium alloy show the anisotropic mechanical properties.

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