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Ab initio study of CsI and its surface
Ribeiro, R. M.; Coutinho, J.; Torres, V. J. B.; Jones, R.; Sque, S. J.; Oberg, S.; Shaw, M. J.; Briddon, P. R.Prova tipográfica (In Press) ; Cesium iodide properties, both in the bulk and on (110) and (100) surfaces, are studied using Density Functional Theory. The bulk lattice constant, bulk modulus and elastic constants are in good agreement with the experimental values. The electronic band structure is also calculated, as well as the density of states. On the surfaces, relaxation of the atoms was performed, and the...
Ab initio modeling of defects in silicon, germanium and SiGe alloys
Torres, V. J. B.; Coutinho, J.; Carvalho, A.; Barroso, M.; Almeida, Luís de; Pinto, H.; Ribeiro, R. M.Understanding the most elemental defects in semiconductors is a fundamental step to grasp the countless solid-state reactions that may occur during crystal growth, device processing and operation stages. The higher carrier mobilitity in SiGe alloys and germanium, when compared with silicon, and the necessity to a higher K dielectric than SiO2 makes these semiconductors the most contendors to a new generation of...
Ab initio study of CsI
Ribeiro, R. M.; Eberlein, T. A. G.; Jones, R.; Oberg, S.; Briddon, P. R.; Sque, S. J.; Coutinho, J.; Torres, V. J. B.O Iodeto de Cesio é um material muito usado em detectores de raios X e em outros detectores de particulas de alta energia, usados em particular no CERN (experiencia ALICE). No entanto, apesar do seu uso intensivo, pouco se sabe das propriedades electrónicas do CsI, do que o torna um tão bom cintilador (emitindo em comprimentos de onda relevantes para o silício), qual o mecanismo de degradação, e o que se pode ...
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