This work is devoted to theoretical investigations of Cd 1-x Mn x S semimagnetic semiconductors (SMSC). The purpose this was calculate the electronic band structure ideal and defective Cd1- xMnxS SMSC in both antiferromagnetic (AFM) ferromagnetic (FM) phases. Ab initio, calculations are performed Atomistix Toolkit (ATK) program within Density Functional Theory (DFT) Local Spin Approximation (LS...

We present a method to correct the magnetic properties of itinerant systems in the local-spin-density approximation (LSDA), and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system Ni3Al. We obtain a scaling of the critical fluctuations as a function of pressure equivalent to the one obtained within Moryia’s theory. Moreover, we show that in this...

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of electron localization on basis set, density functional, and spin polarization using the first-principles density-functional code SIESTA. We briefly compare th...

– Theoretical investigations of the electronic, magnetic and structural properties of LaTiO3 and YTiO3 have been made. In the framework of GGA and GGA+U scheme we analyzed the effect of the local Coulomb interaction (U) value on the atomic forces acting in the experimental structure. The optimal parameters of the electron-electron on-site interactions as well as the orbital configurations and m...

The k-dependent electronic structure of the low temperature ferromagnetic state of La1.2Sr1.8Mn2O7 was measured using angle-resolved photoemission spectroscopy and calculated using the local spin density approximation (LSDA). The measured near-Fermi energy states display E vs k and symmetry relationships which agree relatively well with the LSDA prediction through much of the Brillouin zone, an...

Recent results on magnetic and spectroscopic properties of transition metals, alloys and their surfaces, which were obtained by the LSDA+DMFT approach will be reviewed in this article. We exploit the various advantageous features offered by a LSDA+DMFT implementation on the basis of the KKR band structure method. This fully self consistent approach, with respect to charge and self-energy, allow...