Costa, José Alzamir Pereira daHenriques Neto, José de Miranda2014-12-172007-07-032014-12-172006-12-21HENRIQUES NETO, José de Miranda. Cálculos AB initio de propriedades estruturais, eletrônicas e ópticas de colmpostos CaXo3 (X=Si, Ge, Sn). 2006. 183 f. Tese (Doutorado em Física da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera) - Universidade Federal do Rio Grande do Norte, Natal, 2006.https://repositorio.ufrn.br/jspui/handle/123456789/16643In this work we present a study of structural, electronic and optical properties, at ambient conditions, of CaSiO3, CaGeO3 and CaSnO3 crystals, all of them a member of Ca-perovskite class. To each one, we have performed density functional theory ab initio calculations within LDA and GGA approximations of the structural parameters, geometry optimization, unit cell volume, density, angles and interatomic length, band structure, carriers effective masses, total and partial density of states, dielectric function, refractive index, optical absorption, reflectivity, optical conductivity and loss function. A result comparative procedure was done between LDA and GGA calculations, a exception to CaSiO3 where only LDA calculation was performed, due high computational cost that its low symmetry crystalline structure imposed. The Ca-perovskite bibliography have shown the absence of electronic structure calculations about this materials, justifying the present workapplication/pdfAcesso AbertoCristaisPropriedades estruturaisPerovskitasOtimizaçãoCrystalsStructural propertiesPerovskiteOptimizationdoctoralThesisCNPQ::CIENCIAS EXATAS E DA TERRA::FISICA::FISICA DA MATERIA CONDENSADA