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We investigate the electronic and magnetic properties of NiS2, which, by varying the chemical composition substituting S by Se atoms or applying pressure, can be driven across various electronic and magnetic phase transitions. By combining several theoretical methods, we highlight the different role played by the chalcogen dimers and the volume compression… (More)

Nuttachai Jutong,1 Ivan Rungger,2 Cosima Schuster,1 Ulrich Eckern,1 Stefano Sanvito,2 and Udo Schwingenschlögl3 1Institut für Physik, Universität Augsburg, 86135 Augsburg, Germany 2School of Physics and CRANN, Trinity College, Dublin 2, Ireland 3KAUST, PSE Division, Thuwal 23955-6900, Kingdom of Saudi Arabia (Received 9 July 2012; revised manuscript… (More)

- Mohamed M. Fadlallah, Cosima Schuster, Udo Schwingenschlögl, Thomas Wunderlich, Simona Sanvito
- Journal of physics. Condensed matter : an…
- 2009

We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's function method. Starting from the electronic structure of smooth Al, Cu, Ag, and Au interfaces, we study the effects of different kinds of interface roughness on the transmission coefficient and… (More)

- Udo Schwingenschlögl, Cosima Schuster
- Physical review letters
- 2009

The charge redistribution at grain boundaries determines the applicability of high-T_{c} superconductors in electronic devices because the transport across the grains can be hindered considerably. We investigate the local charge transfer and the modification of the electronic states in the vicinity of the grain-grain interface by ab initio calculations for… (More)

the date of receipt and acceptance should be inserted later Dedicated to J. Zittartz on the occasion of his 60th birthday Abstract. In order to study the eeect of interaction and lattice distortion on quantum coherence in one-dimensional Fermi systems, we calculate the ground state energy and the phase sensitivity of a ring of interacting spinless fermions… (More)

- Udo Schwingenschlögl, Cosima Schuster
- Journal of physics. Condensed matter : an…
- 2008

We investigate the influence of structural modulations on the electronic properties of incommensurate (Ca,Sr,La)(14)Cu(24)O(41) compounds by band structure calculations based on density functional theory and the local density approximation (LDA). Using a supercell approach with ten CuO(2) chain and seven Cu(2)O(3) ladder segments, we take into account the… (More)

- Cosima Schuster
- 2006

We present results of electronic structure calculations for well-relaxed Au/benzene1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the Fermi energy are mainly of Au 5d and S 3p symmetry, whereas contributions of C 2p states are very small. Hybridization… (More)

- Udo Schwingenschlögl, Cosima Schuster
- Physical review letters
- 2007

By means of density functional theory, we investigate the magnetic ground state of edge-sharing CuO2 spin chains, as found in the (La,Ca,Sr)14Cu24O41 system, for instance. Our data rely on spin-polarized electronic structure calculations including on-site interaction [local density approximation plus the multiorbital mean-field Hubbard model (LDA+U)] and an… (More)

Using the density matrix renormalization group (DMRG) method, we study the quantum coherence in one-dimensional disordered spin chains and Fermi systems. We consider in detail spinless fermions on a ring, and compare the influence of several kinds of impurities in a gapless and a dimerized, gapped system. In the translation-invariant system a so-called… (More)

- Cosima Schuster, Jan Klimke, Udo Schwingenschlögl
- The Journal of chemical physics
- 2012

The transmission of transparent colored ceramics based on Al(2)O(3) doped with light transition metals is measured in the visible and infrared range. To clarify the role of the dopands we perform ab initio calculations. We discuss the electronic structure and present optical spectra obtained in the independent particle approximation. We argue that the gross… (More)