ErB6 ve Ce katkılı ErB6 Yapılarının Optiksel, Elektronik, Mekanik ve TermalÖzellikleri: Hesaplamalı MalzemeÇalışması

Year 2021, Volume: 12 Issue: 2, 323 - 328, 30.03.2021

Mikail Aslan

https://doi.org/10.24012/dumf.876829

Abstract

Erbiyum hexaboride is one of the heavy rare earth hexaborides that indicate superior chemical and physical properties. In this study, Erbium hexaboride and Ce doped Erbium hexaboride crystal structures have been investigated and simulated systematically employing ab initio material modeling. The effects of Ce doping on Erbiyum hexaboride structure in terms of optical, thermal, mechanical and electronic properties including band properties, enthalpy of formation energies and bulk modules were investigated. Results show that the Ce doping leads to an increase in the bandgap of the structure. Furthermore, bulk module calculations show that Ce doping to the structure leads to an increase in mechanical properties.

Keywords

Metal Hexaborides, Computational Material Science, Advanced Materials, Ab initio calculation

ErB6 and Ce doped ErB6 hexaborides: A computational material study

Abstract

Erbiyum hexaboride is one of the heavy rare aearth hexaborides that indicate superior chemical and physical properties. In this study, Erbiyum hexaboride and Ce doped Erbium hexaboride crystal structures have been investigated systematically employing ab initio material modeling. The effects of Ce doping (wt.%10) on Erbiyum hexaboride structure in terms of optical, thermal, mechanical and electronic properties including band properties, enthalpy of formation energies and bulk modules were investigated. Results show that the Ce doping leads to an increase in the bandgap of the structure. Furthermore, the bulk modules calculations show that Ce doping to the structure leads to an increase in mechanical properties.

Keywords

Metal Hexaborides, Computational Material Science, Advanced Materials, Ab initio calculation

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