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First Principles Calculations and Experiments to Determine the Hydrogenation Pr...
Maria Helena Sousa Soares de Oliveira Braga; Maria Caçote; J. A. Ferreira; L. L. DaemenDensity Functional Theory (DFT) calculations were performed. They were firstly implemented to optimize the structure and refine the stoichiometry of the only ternary compound, CuLi0.08Mg1.92 of the Cu-Li-Mg system. Furthermore using DFT, several possible structures of CuMg2Hx were optimized. Since most of the hydrides are cubic structures or can be considered as distortions of a cubic structure, we have started...
Data: 2013
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Origem: Repositório Aberto da Universidade do Porto
ANTI-PEROVSKITE SOLID ELECTROLYTE COMPOSITIONS / COMPOSITIONS D'ÉLECTROLYTE SO...
Y. Zhao; L. L. Daemen; M. H. Braga
Data: 2012
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Origem: Repositório Aberto da Universidade do Porto
Neutron powder diffraction and first-principles computational studies of CuLi(x...
M. H. Braga; J. A. Ferreira; J. Siewenie; Th. Proffen; S. C. Vogel; L. L. Daemen
Data: 2010
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Origem: Repositório Aberto da Universidade do Porto
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