Optical and electronic properties of orthorhombic and trigonal AXO3 (A=Cd, Zn; X=Sn, Ge): first principle calculation
Date
2016
Editor(s)
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Instructor
Source Title
Ferroelectrics
Print ISSN
0015-0193
Electronic ISSN
1563-5112
Publisher
Taylor and Francis Inc.
Volume
498
Issue
1
Pages
73 - 79
Language
English
Type
Journal Title
Journal ISSN
Volume Title
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Abstract
Electronic structure and optical properties of the CdXO3 and ZnXO3 (X˭Ge, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-based materials.
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Keywords
Ab initio calculation, ABO3, Electronic structure, Optical properties, Calculations, Density functional theory, Electronic properties, Germanium, Tin, Electronic structure and optical properties, Environmental toxicity, First principle calculations, Lead-based materials, Optical and electronic properties, Optical crystals