Kalevi Kokko

  • Citations Per Year
Learn More
First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2x1) reconstructions, which disobey the common electron counting principle. Combining these theoretical results with our scanning-tunneling-microscopy and photoemission measurements, we identify novel (2x1) surface(More)
Semilocal density functional approximations occupy the second rung of the Jacob's ladder model and are thus expected to have certain limits to their applicability. A recent study [Y. Zhang, G. Kresse, and C. Wolverton, Phys. Rev. Lett. 112, 075502 (2014)] hypothesizes that the formation energy, being one of the key quantities in alloy theory, would be(More)
We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is affected by chemical disorder, which in turn is reflected in the fine structure of the DOS and, hence, in the outcome(More)
The surface properties of Fe-rich ferromagnetic Fe-Cr alloys are investigated using a first-principles quantum-mechanical method. In dilute alloys, the surfaces are dominated by Fe, whereas the Cr-containing surfaces become favorable when the bulk Cr concentration exceeds the limit of ∼ 10 atomic per cent. The abrupt change in the surface behavior is the(More)
Christian Heiliger,1,2,* Frank Heyroth,2 Frank Syrowatka,2 Hartmut S. Leipner,2 Igor Maznichenko,3 Kalevi Kokko,4 Wolfram Hergert,1 and Ingrid Mertig1 1Department of Physics, Martin Luther University, D-06099 Halle, Germany 2Interdisciplinary Center of Materials Science, Martin Luther University, Hoher Weg 8, D-06120 Halle, Germany 3Theoretical Department(More)
Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures(More)
We determine the interface energy and the work of separation of the Fe/Cr2O3 interface using first-principles density functional theory. Starting from different structures, we put forward a realistic interface model that is suitable to study the complex metal-oxide interaction. This model has the lowest formation energy and corresponds to an interface(More)
Surface and interface properties of Fe-Cr, Fe-Al, and Fe-Cr-Al are studied using Exact Muffin-Tin Orbitals and Monte Carlo methods and with x-ray photoelectron and Auger electron techniques. Surface composition is investigated as a function of oxidation (heating) time. Hard x ray photoelectron spectroscopy (HAXPES) is used to scan non destructively the(More)
Atomic-scale understanding and processing of the oxidation of III-V compound-semiconductor surfaces are essential for developing materials for various devices (e.g., transistors, solar cells, and light emitting diodes). The oxidation-induced defect-rich phases at the interfaces of oxide/III-V junctions significantly affect the electrical performance of(More)
The FinEstBeaMS beamline is under construction at the 1.5 GeV storage ring of the MAX IV Laboratory at Lund, Sweden. It has been designed to cover an unusually wide energy range from ultraviolet (4.3 eV) to soft X-rays (1000 eV) but experiments will also be possible at the Mg and Al Kα energies. Instead of having two different insertion devices and optical(More)
  • 1