A FIRST PRINCIPLE CALCULATION ON THE STRUCTURAL, ELECTRONIC, MECHANICAL PROPERTIES OF CsCaO3 PEROVSKITE MATERIALS

ABSTRACT

The notable perovskite crystal structure was first described by Norwegian mineralogist Victor Moritz Goldschmidt in 1926 in his work on tolerance factors. The original perovskite crystal structure was later published in 1945 from X-ray diffraction data on barium titanate by Irish crystallographer, Helen Dick Megaw. From the chemical formula ABX3, atoms 'A' and 'B' are two cations that are often of very different sizes with the 'A' atoms larger than the 'B' atoms. The first-principle calculation of structural, mechanical properties, electronic band structure, and density of state (DOS) of CsCaO3 perovskite materials was determined.