Electronic band structure and optoelectronic properties of double perovskite Sr2MgMoO6 through modified Becke-Johnson potential

The antiferromagnetic G-type magnetic ordering in Y2AlCrO6 (YAC) has been investigated by the electronic band structure calculations and successive experiments.

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Fine-tuning the Optoelectronic Properties of Borophene by Strain

10.26434/chemrxiv.5418727 ◽

2017 ◽

Author(s):

Lyudmyla Adamska ◽

Sahar Sharifzadeh

Keyword(s):

Band Structure ◽

Density Functional ◽

Electronic Band Structure ◽

Optoelectronic Properties ◽

Fine Tuning ◽

Electronic Band ◽

Functional Theory ◽

Optical Absorbance ◽

Plane Anisotropy ◽

Structural And Optoelectronic Properties

<div> <div> <div> <p>Here, we present an extensive first- principles study of the structural and optoelectronic properties of the two proposed structures of borophene under strain. With a density functional theory analysis, we determine that the optical absorbance and electronic band structure are continuously tunable upon application of few percent of strain. While both structures remain metallic with moderate strains of up to 6%, key features of the band structure, as well as the in-plane anisotropy of the complex dielectric function and optical absorption can be significantly modified. </p> </div> </div> </div>

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AB INITIO STUDY OF OPTOELECTRONIC PROPERTIES OF SPINEL ZnAl2O4 BEYOND GGA AND LDA

International Journal of Modern Physics B ◽

10.1142/s0217979212501986 ◽

2012 ◽

Vol 26 (32) ◽

pp. 1250198 ◽

Cited By ~ 9

Author(s):

MASOOD YOUSAF ◽

M. A. SAEED ◽

AHMAD RADZI MAT ISA ◽

H. A. RAHNAMAYE ALIABAD ◽

N. A. NOOR

Keyword(s):

Band Structure ◽

Band Gap ◽

Excited States ◽

Electronic Band Structure ◽

Optoelectronic Properties ◽

Index Of Refraction ◽

Optical Parameters ◽

Potential Approximation ◽

Electronic Band ◽

Direct Band

Electronic band structure and optical parameters of ZnAl 2 O 4 are investigated by first-principles technique based on a new potential approximation, known as modified Becke–Johnson (mBJ). This method describes the excited states of insulators and semiconductors more accurately The recent direct band gap result by EV-GGA is underestimated by about 15% compared to our band gap value using mBJ-GGA. The value of the band gap of ZnAl 2 O 4 decreases as follows: Eg (mBJ-GGA/LDA) > Eg (GGA) > Eg (LDA) . The band structure base optical parametric quantities (dielectric constant, index of refraction, reflectivity and optical conductivity) are also calculated, and their variations with energy range are discussed. The first critical point (optical absorption's edge) in ZnAl 2 O 4 occurs at about 5.26 eV in case of mBJ. This study about the optoelectronic properties indicates that ZnAl 2 O 4 can be used in optical devices.

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Fine-tuning the Optoelectronic Properties of Borophene by Strain

10.26434/chemrxiv.5418727.v1 ◽

2017 ◽

Author(s):

Lyudmyla Adamska ◽

Sahar Sharifzadeh

Keyword(s):

Band Structure ◽

Density Functional ◽

Electronic Band Structure ◽

Optoelectronic Properties ◽

Fine Tuning ◽

Electronic Band ◽

Functional Theory ◽

Optical Absorbance ◽

Plane Anisotropy ◽

Structural And Optoelectronic Properties

<div> <div> <div> <p>Here, we present an extensive first- principles study of the structural and optoelectronic properties of the two proposed structures of borophene under strain. With a density functional theory analysis, we determine that the optical absorbance and electronic band structure are continuously tunable upon application of few percent of strain. While both structures remain metallic with moderate strains of up to 6%, key features of the band structure, as well as the in-plane anisotropy of the complex dielectric function and optical absorption can be significantly modified. </p> </div> </div> </div>

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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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