Investigation of the electronic structure in La_1−<i>x</i>Ca_<i>x</i>CoO₃(<i>x</i>= 0, 0.5) using full potential calculations

The electronic and magnetic properties of both LaCoO&lt;sub&gt;3&lt;/sub&gt; and La&lt;sub&gt;0.5&lt;/sub&gt;Ca&lt;sub&gt;0.5&lt;/sub&gt;CoO&lt;sub&gt;3&lt;/sub&gt; have been investigated by means of &lt;em&gt;ab initio&lt;/em&gt; full-potential augmented plane wave plus local orbitals (APW+lo) calculations carried out with the Wien2&lt;em&gt;k&lt;/em&gt; code. The functional used is the local-density approximation LDA+&lt;em&gt;U&lt;/em&gt;. Doping with Ca&lt;sup&gt;2+&lt;/sup&gt; introduces holes into the Co-O network. We analyse the densities of states and we confirm that the intermediate state (IS) is stabilized by the Ca&lt;sup&gt;2+&lt;/sup&gt; substitution. This intermediate state in our results turns out to be metallic, and has a large density of states at the Fermi energy. The calculated magnetic moment in La&lt;sub&gt;0.5&lt;/sub&gt;Ca&lt;sub&gt;0.5&lt;/sub&gt;CoO&lt;sub&gt;3&lt;/sub&gt; is found to be in good agreement with experiment.

Перевод пока недоступен