Publications of J. Neugebauer
All genres
Journal Article (308)
281.
Journal Article
B 245 (12), pp. 2642 - 2648 (2008)
Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods. Physica Status Solidi 282.
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 283.
Journal Article
7, pp. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 284.
Journal Article
245, pp. 2636 - 2641 (2008)
Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 285.
Journal Article
78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 286.
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 287.
Journal Article
77, 075202 (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 288.
Journal Article
245 (5), pp. 929 - 945 (2008)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 289.
Journal Article
B 245, pp. 2630 - 2635 (2008)
A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi 290.
Journal Article
99 (20), 206103 (2007)
Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 291.
Journal Article
55 (13), pp. 4475 - 4487 (2007)
Theory-guided bottom-up design of β-titanium alloys as biomaterials based on first principles calculations: Theory and experiments. Acta Materialia 292.
Journal Article
76 (2), 024309 (2007)
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B 293.
Journal Article
73 (20), pp. 205346-1 - 205346-13 (2006)
First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces. Physical Review B 294.
Journal Article
96, pp. 046801-1 - 046801-4 (2006)
Bulk Electronic Structure of Metals Resolved with Scanning Tunneling Microscopy. Physical Review Letters 295.
Journal Article
89 (16), 161919 (2006)
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory. Applied Physics Letters 296.
Journal Article
600 (2), pp. 229 - 335 (2006)
Polarity inversion of GaN (0001) surfaces induced by Si adsorption. Surface Science 297.
Journal Article
73, 20, p. 205314 (2006)
Understanding Si adsorption on GaN (0001) surfaces using first-principles calculations. Physical Review B 298.
Journal Article
36, pp. 179 - 198 (2006)
Hydrogen in Semiconductors. Annual Review of Materials Research 299.
Journal Article
243, 7, pp. 1583 - 1587 (2006)
Generalized Wannier functions: An efficient way to construct ab-initio tight-binding parameters for group-III nitrides. Physica Status Solidi B: Basic Research 300.
Journal Article
74, pp. 115409-1 - 115409-15 (2006)
Energy-dependent contrast in atomic-scale spin-polarized scanning tunneling microscopy of Mn3N2 (010): Experiment and First-Principles Theory. Physical Review B