Modeling and analysis of the three-dimensional current density in sandwich-type single-carrier devices of disordered organic semiconductors Holst, J.J.M. van der; Uijttewaal, M.A.; Ramachandhran, B.; Coehoorn, R.; Bobbert, P.A.; de Wijs, G. A. ; Groot, R.A. de

Ab initio band structure calculations were performed for MgSiN 2 and Mg 3 N 2. Calculations show that both nitrides are semiconductors with direct energy gaps at. The valence bands are composed mainly of N 2p states hybridized with s and p characters of the metals. The bottom of the conduction band consists of the s characters of Mg and N for Mg 3 N 2 , as well as for MgSiN 2 , while the characters of Si are higher in energy. The optical diffuse spectra show an energy gap of about 2.8 eV for Mg 3 N 2 and 4.8 eV for MgSiN 2 , in agreement with the calculated values.

Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2 Fang, C.M.; Groot, R.A. de; Wiegers, G.A. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.

The magnetic and electronic structure of strontium hexaferrite SrFe 12 O 19 has been investigated using density functional theory within the local spin density approximation. The calculations show that in this ferrite all the Fe 3+ ions are fully spin polarized with S = 5/2. The electronic structure of this ferrite is strongly influenced by the exchange interactions between the iron ions. The most stable form of the ferrite is a ferrimagnet with the Fe 3+ ions at the 4f sites having their spin polarization anti-parallel to the rest of the Fe 3+ ions, in agreement with Gorter's prediction. The ferrite SrFe 12 O 19 is calculated to be a semiconductor with both the top of the valence band and the bottom of the conduction band being dominated by Fe 3d states. A strong anisotropy was found for the conductive charge carriers. The calculated results are in good agreement with the available experimental data.

Local electronic structure of intrinsic defects and impurities at the Fe (001) Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. AbstractAb-initio calculations for the electronic structure and magnetic properties of intrinsic defects and foreign impurities (oxygen and gold) on the Fe(001) surface using the LSW method and the super-cell approach are presented. The calculations show that the Fe intrinsic defects have different local density of states. The magnetic moment of the Fe substrate layer under the defects increases with decreasing number of nearest neighbors of the surface, while the magnetic moment of the Fe defects decreases with decreasing number of nearest neighbors on the surface. The oxygen impurities have rather narrow (2p) bands at about 6.0 eV below the Fermi energy. The influence of oxygen impurities on the Fe(001) surface states near the Fermi energy is remarkably insignificant. Both gold and oxygen impurities have small magnetic moments parallel to the surface iron.