Calculated electronic band structure and magnetic moments of ferrites

In this paper, detailed examination of the doping effect on electronic band structure, magnetic properties of nonmagnetic (NM) and striped antiferromagnetic (S-AFM) phases of MFeAs ( M = Li , Na ) compounds were carried out using ab initio method. The crystal structure of these compounds is a well known tetragonal structure. Self-consistent calculations were performed by plane wave pseudo potential, density functional based method using PWSCF-Quantum Espresso code. To study the structural phase stability, the total energies of these compounds were calculated as a function of reduced volumes and fitted with Brich Murnaghan equation. 3d valence elements like Mn , Co induce strong local magnetic moments on doping. However, Cu substitution weakens the average local moments. The 3d elements on doping at Fe site directly affect the electrons correlations in the Fe – As layer.

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The electronic band structure of silicon

Physica ◽

10.1016/s0031-8914(54)80307-7 ◽

1954 ◽

Vol 3 (7-12) ◽

pp. 967-970

Author(s):

D JENKINS

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Electronic Band

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RELATIVISTIC ELECTRONIC BAND STRUCTURE OF THE HEAVY METALS AND THEIR INTERMETALLIC COMPOUNDS

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1972309 ◽

1972 ◽

Vol 33 (C3) ◽

pp. C3-57-C3-72 ◽

Cited By ~ 26

Author(s):

A. J. FREEMAN ◽

D. D. KOELLING

Keyword(s):

Heavy Metals ◽

Band Structure ◽

Intermetallic Compounds ◽

Electronic Band Structure ◽

Electronic Band

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THE ELECTRONIC BAND STRUCTURE OF V3Ga AND V3Si

Le Journal de Physique Colloques ◽

10.1051/jphyscol:1972333 ◽

1972 ◽

Vol 33 (C3) ◽

pp. C3-223-C3-233 ◽

Cited By ~ 3

Author(s):

I. B. GOLDBERG ◽

M. WEGER

Keyword(s):

Band Structure ◽

Electronic Band Structure ◽

Electronic Band

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Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

International Journal of Computational Physics Series ◽

10.29167/a1i1p46-50 ◽

2018 ◽

Vol 1 (1) ◽

pp. 46-50

Author(s):

Rita John ◽

Benita Merlin

Keyword(s):

Optical Properties ◽

Band Structure ◽

Density Functional ◽

Electronic Band Structure ◽

Complex Refractive Index ◽

Single Layer ◽

Generalized Gradient ◽

Electronic Band ◽

Wide Range ◽

Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

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