A density functional prediction on structural, electronic and optical properties of Mo2AlB2

The structural, electronic and optical properties of Mo2AlB2 have been studied using full potential linearized augmented plane wave (FP-LAPW) method. Different methods have been used to calculate structural parameters and it is found that PBE-GGA give better results. The electronic band structure an...

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Bibliographic Details
Main Authors: Rajpoot, Priyanka, Rastogi, Anugya, Verma, U. P.
Format: Conference Proceeding
Language:English
Subjects:
Absorptivity
Density of states
Dielectric properties
Energy dissipation
Mathematical analysis
Optical properties
Plane waves
Plasma frequencies
Refractivity
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Summary:The structural, electronic and optical properties of Mo2AlB2 have been studied using full potential linearized augmented plane wave (FP-LAPW) method. Different methods have been used to calculate structural parameters and it is found that PBE-GGA give better results. The electronic band structure and DOS plots reveal metallic conductivity and major contribution comes from Mo-4d states. For the first time we have investigated electronic and optical properties. The complex dielectric function, refractive index, absorption coefficient, reflectivity and loss function have calculated and discussed in details. Analysis of optical properties shows that high static dielectric constant ε1xx(0) is 80.0 and refractive index nxx(0) is 9.02. The highest peak of the energy loss function appears at 23.45eV, which is the plasma frequency of Mo2AlB2 and beyond this energy Mo2AlB2 changes from metallic to dielectric material
ISSN:0094-243X
1551-7616
DOI:10.1063/1.5113193