Mariana MINUȚ1, Mihaela ROȘCA2, Petronela COZMA1, Mariana DIACONU1, Maria GAVRILESCU1,3
Abstract. The structural, electronic, elastic and thermodynamic properties of two cubic perovskites – SrGeO3 and SrZrO3 – were calculated using the first-principles methods for the pressure range from 0 to 25 GPa. Comparison of the calculated results with other literature data (whether available) yielded good agreement. Dependencies of all calculated properties – such as lattice constants, relative change of the unit cell volume, elastic constants and Debye temperature – on pressure were obtained, which enables reliable estimations of all these parameters for any value of hydrostatic pressure in the studied range.
Keywords: Perovskite; First-principles calculations; Electronic properties; Elastic properties
DOI 10.56082/annalsarsciphyschem.2021.1.7
1Prof., Dr. hab., College of Sciences & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications, Chongqing, 400065, People’s Republic of China; Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu, 50411, Estonia; Institute of Physics, Jan
Dlugosz University, PL-42200, Czestochowa, Poland, (e-mail: mikhail.brik@ut.ee).
2Prof., PhD, Department of Physics, West University of Timisoara, Bd. V. Parvan, No. 4, 300223, Timisoara, Romania and Academy of Romanian Scientist, Independentei 54, 050094, Bucharest, Romania (e-mail: n1m2marva@yahoo.com).
3 Assistant Prof., PhD, Department of Physics, West University of Timisoara, Bd. V. Parvan, No. 4, 300223, Timisoara, Romania (e-mail: calin.avram@e-uvt.ro).
PUBLISHED in Annals of the Academy of Romanian Scientists Series on Physics and Chemistry, Volume 6, No1