ErB6 and Ce doped ErB6 hexaborides: A computational material study

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Dicle Üniversitesi Mühendislik Fakültesi Dergisi
Volume:12 Issue:2
ErB6 and Ce doped ErB6 hexaborides: A computational material study

ErB6 and Ce doped ErB6 hexaborides: A computational material study

Pages : 323-328

View : 12 | Download : 7

Publication Date : 2021-03-30

Article Type : Research Paper

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

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