خواص ساختاري و الكتروني بلور سريم حاصل از محاسبات LDA+U

Structural and electronic properties of cerium from LDA+U calculations

In this work structural, electronic and magnetic properties of alpha and gamma phases of cerium crystal have been calculated by means of the LDA and LDA+U methods. The equilibrium volume and magnetic moment obtained from the GGA approximation in agreement with the experiment are equal to 27.64 A3 and 0.00018 juB, respectively. This agreement shows that the 4f electrons in alpha phase are itinerant due to the use of the GGA, where no strong correlations have been yet thaken into account. We have observed that even after applying the GGA+U method with U = 6.1 eV, the density of states of f orbital remains still at Fermi surface. Therefore, in complete accord with the experiment, our results show that the 4f electrons in the alpha phase are not localized. This is the case where the LDA and the GGA approximations could not describe the gamma phase properly. Indeed, physical properties of the gamma phase is consistent with the experiment and could only be reproduced after applying LDA+U method with U = 4.4 eV. In this way, the value of equilibrium volume and magnetic moment calculated for the gamma phase were found to be 34.33 A3 and 1.15 respectively. After including correlations among 4f electrons the y-Ce DOS is positioned at its more reasonable place lower than Fermi level compared with the DOS obtained from GGA calculations. Our results, then, show that the 4f electrons in the gamma phase, as opposed to the alpha phase, are localized which is indicative of the fact that gamma cerium is a strongly correlated system. The volume of 11 kbar has been obtained for the pressure of the alplia-gamma phase transition.