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Novel theoretical investigation on structural stability, electronic structure and thermodynamic properties of SrTiO_2H
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نویسنده
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chehrouri m. ,moujri h. ,boudali a. ,doumi b. ,omari l.h. ,ouaskit s.
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منبع
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journal of materials and environmental science - 2018 - دوره : 9 - شماره : 4 - صفحه:1285 -1292
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چکیده
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Using full potential linearized augmented plane wave (fp-lapw), we present a detailed investigation of the electronic structure, elastic and structural stability as well as thermodynamic properties of srtio_2h. the results of the elastic properties show that our compound is found to be mechanically stable in tetragonal structure with the (p4/mmm) space group. the behavior of volume, heat capacity, debye temperature and bulk modulus was investigated as a function of temperature ranging from 0 to 1200k and under 0.0, 16.0 and 28.0 gpa pressures. the calculations of the electronic structure reveal that the substitution of hydrogen in the srtio_3 semiconductor perovskite leads to a metallic nature of srtio_2h. from the band structure and the densities of states analysis, we suppose that this metallic material is strong candidate for spintronic applications.
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کلیدواژه
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Photovoltaic effects ,Electronic structure ,Thermodynamic properties Elastic properties
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آدرس
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dr. tahar moulay university, laboratory of physico-chemical studies, Algeria, hassan ii university, faculty of sciences ben m’sik, lcmp, Morocco, dr. tahar moulay university, laboratory of physico-chemical studies, Algeria, dr. tahar moulay university, faculty of sciences, department of physics, Algeria, université hassan ii de casablanca, faculty of sciences ain-chock, lpmmat, Morocco, hassan ii university, faculty of sciences ben m’sik, lcmp, Morocco
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Authors
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