Publications of Jörg Neugebauer
All genres
Journal Article (313)
281.
Journal Article
102 (3), 035702 (2009)
Understanding the phase transformations of the Ni2MnGa shape memory system from first principles. Physical Review Letters 282.
Journal Article
102 (1), 016402 (2009)
Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 283.
Journal Article
57 (1), pp. 69 - 76 (2009)
Using ab initio calculations in designing bcc Mg-Li alloys for ultra light-weight applications. Acta Materialia 284.
Journal Article
80, pp. 4 - 8 (2009)
Steel design from fully parameter-free ab initio computer simulations. Steel Research International 285.
Journal Article
177, pp. 41 - 57 (2009)
Atomistic calculations on interfaces: Bridging the length and time scales. The European Physics Journal Special Topics 286.
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 287.
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 288.
Journal Article
7, pp. 972 - 977 (2008)
A map for phase-change materials. Nature Materials 289.
Journal Article
245, pp. 2636 - 2641 (2008)
Error-propagation in multiscale approaches to the elasticity of polycrystals. Physica Status Solidi (B) 290.
Journal Article
78, 033102 (2008)
Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions. Physical Review B 291.
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 292.
Journal Article
77, 075202 (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN. Physical Review B 293.
Journal Article
245 (5), pp. 929 - 945 (2008)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy. Physica Status Solidi (B) 294.
Journal Article
B 245, pp. 2630 - 2635 (2008)
A comparison of polycrystalline elastic constants computed by analytic homogenization schemes and FEM. Physica Status Solidi 295.
Journal Article
99 (20), 206103 (2007)
Compositional Correlation and Anticorrelation in Quaternary Alloys: Competition Between Bulk Thermodynamics and Surface Kinetics. Physical Review Letters 296.
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 297.
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 298.
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 299.
Journal Article
96, pp. 046801-1 - 046801-4 (2006)
Bulk Electronic Structure of Metals Resolved with Scanning Tunneling Microscopy. Physical Review Letters 300.
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