Publications
Journal Article (5)
1.
Journal Article
78, 235302 (2008)
A comparison of atomistic and continuum theoretical approaches to determine electronic properties of GaN/AlN quantum dots. Physical Review B 2.
Journal Article
7, pp. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 3.
Journal Article
65, pp. 499 - 504 (2008)
Cu cap layer on Ni8/Cu(001): reorientation and Tc-shift. The European Physical Journal B 4.
Journal Article
78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 5.
Journal Article
112, pp. 4109 - 4112 (2008)
First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices. Journal of Physical Chemistry B Conference Paper (2)
6.
Conference Paper
Determination of symmetry reduced structures using a soft phonon analysis for magnetic shape memory alloys. Second Workshop on Theory meets Industry, Erwin-Schrödinger-Institute (ESI), Vienna, Austria, June 12, 2007 - June 14, 2007. Journal of Physics-Condensed Matter (6), 064219, (2008)
7.
Conference Paper
Determination of symmetry reduced structures by a soft-phonon analysis in Ni2MnGa. MRS Fall Meeting 2007, Boston, MA, USA, November 26, 2007 - November 30, 2007. Magnetic Shape Memory Alloys, (2008)
Talk (30)
8.
Talk
Ab-initio simulation of hydrogen in metals. ICAMS Seminar, ICAMS Bochum, Germany (2008)
9.
Talk
Understanding the phase transformations of the Ni2MnGa shape memory system. (2008)
10.
Talk
Modeling of electronic and optical properties of GaN/AlN quantum dots by using the k.p-method. Bremen DFG Forschergruppe: Workshop in Riezlern, Riezlern, Austria (2008)
11.
Talk
First Principles Predictions of Mechanical Properties of FeMn-Alloys. Workshop des SFB761, Beilngries, Germany (2008)
12.
Talk
First Principles Calculation of Stacking Fault Energies of FeMn-Alloys. Materials Science and Engineering (MSE08), Nürnberg, Germany (2008)
13.
Talk
First principles determination of thermodynamic properties of metals. Materials Science and Engineering (MSE08), Nürnberg, Germany (2008)
14.
Talk
Ab initio study of trends in the thermodynamic and kinetic properties of H in 3d transition metals. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
15.
Talk
First Principles Predictions of Mechanical Properties of FeMn-Alloys. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
16.
Talk
First principles study of vibrational and thermodynamic properties of the secondary structure of proteins. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
17.
Talk
The free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
18.
Talk
Effect of strain and polarization on the electronic properties of 2-, 1- and 0-dimensional semiconductor nanostructures. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
19.
Talk
Phase transformations of Ni2MnGa shape memory alloy from first principles: The (pre-)martensitic transition by phonons and magnons, Soft mode phase transformation by phonon couplings. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)
20.
Talk
Ab initio up to the melting point: An efficient thermodynamic integration scheme. Computational Materials Science Workshop, Ebernburg Castle, Germany (2008)