Browsing by Subject "Electronic structure"
Now showing items 1-3 of 3
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Ferromagnetic and insulating behavior of LaCoO3 films grown on a (001) SrTiO3 substrate: A simple ionic picture explained ab initio
(American Physical Society, 2017-10-06)This paper shows that the oxygen vacancies observed experimentally in thin films of LaCoO3 subject to tensile strain are thermodynamically stable according to ab initio calculations. By using DFT calculations, we show that ... -
Increasing the number of topological nodal lines in semimetals via uniaxial pressure
(Springer Nature, 2021)The application of pressure has been demonstrated to induce intriguing phase transitions in topological nodal-line semimetals. In this work we analyze how uniaxial pressure afects the topological character of BaSn2, a ... -
Tuning the electronic properties of transition-metal compounds: an ab initio study
(2013-10-23)This PhD Thesis deals with the analysis using first-principles calculations of transition-metal compounds whose electronic properties reside in the vicinity of a metal-to-insulator transition, the ultimate goal being the ...