Publikationen 2017

Publikationen 2017

Internationale Zeitschriften

H. Becker, L. Amirkhanyan, J. Kortus, A. Leineweber
Powder-X-ray diffraction analysis of the crystal structure of the η´-Al8Fe3 (η´-Al2.67Fe) phase
J Alloys and Compounds 721(2017) 691 - 696

M. Rudolph, A. Salomon, A. Schmidt, M. Motylenko, T. Zienert, H. Stöcker, C. Himcinschi, L. Amirkhanyan, J. Kortus, C. G. Aneziris, D. Rafaja
Thermally induced formation of transition Aluminas from Boehmite
Advanced Engineering Materials (2017) 1700141 (10 pp)

W. W. Rudolph and G. Irmer
Raman spectroscopic characterization of light rare earth ions: La3+, Ce3+, Pr3+, Nd3+ and Sm3+ - hydration and ion pair formation
Dalton Trans. 46 (2017) 4235 - 4244

W. W. Rudolph and G. Irmer
A Raman Spectroscopic Study of Aqueous La(CH3CO2)3 Solutions and La(CH3CO2)3 ·1.5 H20(cr)
J Solution Chem.46 (2017) 190 - 214

F. Taubert, S. Schwalbe, J. Seidel, R. Hüttl, T. Gruber, R. Janot, M. Bobnar, R. Gumeniuk, F. Mertens, J. Kortus
Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations
Int. J. Materials Research.108 (2017) 942 - 958

M. Barchuk, G. Lukin, F. Zimmermann, C. Röder, M. Motylenko, O. Pätzold, J. Heitmann, J. Kortus, D. Rafaja
Effect of the Ammonia Flow on the Formation of Microstructure Defects in GaN Layers Grown by High-Temperature Vapor Phase Epitaxy
J. Electron. Mater. 46 (2017) 1612 - 1619

T. Hahn, S. Schwalbe, J. Kortus, M. R. Pederson
Symmetry breaking within Fermi-Löwdin Orbital self-interaction corrected density functional theory
J. Chem. Theory Comput. 13 (2017) 5823 - 5828

F. Rückert, D. Waas, B. Büchner, M. Knupfer, D.R.T. Zahn, F. Haidu, T. Hahn, J. Kortus
Charge transfer from and to manganese phthalocyanine: Bulk materials and interfaces
Beilstein J. Nanotechnol. 8 (2017) 1601 - 1615

R. Starke, G. A. H. Schober
Covariant response theory and the boost transform of the dielectric tensor
Int. J. Mod. Phys. D 26 (2017) 1750163

D.-y. Kao, K. Withanage, T. Hahn, J. Batool, J. Kortus, K. Jackson
Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr
J. Chem. Phys. 473 (2017) 164107/ 9pp

D.-y. Kao, M. R. Pederson, T. Hahn, T. Baruah, S. Liebing, J. Kortus
The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme
magnetochemistry 3 (2017) 16pp

T. Hahn, T. Ludwig, C. Timm, J. Kortus
Electronic structure, transport, and collective effects in molecular layered systems
Beilstein J. Nanotechnol.  8 (2017) 2094 - 2105

S. Liebing, D. Blaschke
Composite particles in medium - effects of substructure
Acta Physica Polonica B, Supp. 10 (2017) 921 -923

R. Starke, G. A. H. Schober
Microscopic theory of the refractive index
Optik 140 (2017) 62 - 85

R. Starke, G. A. H. Schober
Linear electromagnetic wave equations in materials
Photonics and Nanostructures - Fundamentals and Applications 26 (2017) 41 - 51

M. Rudolph, A. Salomon, A. Schmidt, M. Motylenko, T. Zienert, H. Stöcker, C. Himcinschi, L. Amirkhanyan, J. Kortus, C.G. Aneziris, D. Rafaja
Induced Formation of Transition Aluminas from Boehmite
Advanced Engineering Materials 19 (2017) 1700141 (10pp)

M. Feig, M. Bobnar, I. Veremchuk, C. Hennig, U. Burkhardt, R.  Starke, B. Kundys, A. Leithe-Jasper, R. Gumeniuk
Two-gap superconductivity in Ag1-xMo6S8 Chevrel phase
J. Phys.: Condens. Matter 29 (2017) 495603

J. Solarek, C. Himcinschi, Y. Klemm, C.G. Aneziris, and H. Biermann
Ductile behavior of fine-grained, carbon-bonded materials at elevated temperatures
Carbon 122 (2017) 141-149

F. Zimmermann, F. C. Beyer, G. Gärtner, C. Röder, N. T. Son, E. Janzén, D. Veselá, J. Lorincík, P. Hofmann, M. Krupinski, T. Mikolajick, F. Habel, G. Leibiger, J. Heitmann
Origin of orange color in nominally undoped HVPE GaN crystals
Optical Materials 70 (2017) 127-130

K. Trepte, J. Schaber, S. Schwalbe, F. Drache, I. Senkovska, S. Kaskel, J. Kortus, E. Brunner , B. Seifert
The origin of the measured chemical shift of 129 Xe in UiO-66 and UiO-67 revealed by DFT investigations 
Phys. Chem. Chem. Phys. 19 (2017) 10020 - 10027

S. Schwalbe, T. Gruber, K. Trepte, F. Taubert, F. Mertens, J. Kortus
Mechanical, elastic and thermodynamic properties of crystalline lithium silicides 
Comput. Mat. Sci.  134 (2017) 48 - 57

K. Rühling, A. Abylaikhan, A. Aliabadi, V. Kataev, S. Liebing, S. Schwalbe, K. Trepte, C. Ludt, J. Kortus, B. Büchner, T. Rüffer, H. Lang
NiII formate complexes with bi- and tridentate nitrogen-donor ligands: Synthesis, characterization, and magnetic and thermal properties 
Dalton Trans.  46 (2017) 3963 - 3979

I. Lindfors-Vrejoiu, L. Jin, C. Himcinschi, J. Engelmayer, F. Hensling, C.-L. Jia, R. Waser, R. Dittmann, and P.H.M. van Loosdrech
Structure and orbital ordering of ultrathin LaVO3 probed by atomic resolution electron microscopy and Raman spectroscopy 
phys. stat. sol.  RRL 11 (2017) 1600350 (6pp)

W. W. Rudolph and G. Irmer
A Raman spectroscopic study of aqueous La(CH3CO2)3  solutions and La(CH3CO2)3 · 1.5 H2O(cr)
J. Solution Chem. 46 (2017) 190 - 214

Doktor-, Master-, Bachelorarbeiten

Amirkhanyan, Lilit
Thermodynamic properties of intermetallics: Surfaces and Interfaces 
Dissertation, 12. 12. 2017

Kraus, Jakob
Analyse der chemischen Bindung durch FLOSIC-DFT: Anwendung auf zweiatomige Moleküle 
Bachelorarbeit, 27. 09. 2017

Rix, Jan
Charakterisierung von ferroelastischen Domänen in multiferroischen BiFeO3-Kristallen durch Ramanspektroskopie
Bachelorarbeit, 27. 09. 2017

Nagaraj, Hemanth
Surface energy of investigations of α Al2O3
Masterarbeit, 07. 08. 2017

Suleman A. Butt
CUDA and MPI implementation and benchmarking of a Monte Carlo simulation for a charge diffusion
Masterarbeit, 09. 05. 2017

Proceedings

S. Brehm, C. Röder, C. Himcinschi, J. Kortus
Angular dependence of the Raman scattering intensity of optical phonons in wz-GaN
(HL 25.23) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

R. Wirnata.  R. Starke, G. Schober, J. Kortus
Wave vector dependent dielectric function and abinitio materials physics
(DF 9.1) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

J. Rix, C. Himcinschi, J. Kortus, C. Röder, M. Alexe
Raman spectroscopic investigations of domains in multiferroic BiFeO3 crystals
(DF 9.18) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

L. Amirkhanyan and J. Kortus
Ab-initio investigation of the interface α-Al2O3/Al
(O 46.20) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

S. Liebing, T. Hahn, J. Kortus
Electron transport through coupled semiconductor quantum dots
(HL 75.4) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Vortrag)

S. Liebing, S. Schwalbe,T. Hahn, J. Kortus, M. R. Pederson
Binding energy curves for diatomic molecules obtained by FLO-SIC DFT
(O 65.4) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

L. Fiedler, T. Hahn, C. Vogelbusch, J. Kortus
Numerical improvements of Fermi-Löwdin orbital self-interaction correction
(O 65.8) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

S. Schwalbe, K. Trepte, G. Seifert, J. Kortus
Tuneable electronic structure and molecular magnetism in metal organic frameworks
(MA 68.3) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

R. Starke, G. Schober
Functional  approach to electrodynamics of media
(MA 68.5) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)

S. Schwalbe, K. Trepte, J. Kortus
Computational thermodynamics applied to battery materials
(MM 34.29) DPG conference Dresden, March 19 - 24, 2017
Verhandl. DPG (2017) (Poster)