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   Novel theoretical investigation on structural stability, electronic structure and thermodynamic properties of SrTiO_2H  
   
نویسنده chehrouri m. ,moujri h. ,boudali a. ,doumi b. ,omari l.h. ,ouaskit s.
منبع journal of materials and environmental science - 2018 - دوره : 9 - شماره : 4 - صفحه:1285 -1292
چکیده    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.
کلیدواژه Photovoltaic effects ,Electronic structure ,Thermodynamic properties Elastic properties
آدرس 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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