Publications of Joerg Neugebauer
All genres
Journal Article (72)
41.
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 42.
Journal Article
101 (14), 144108 (2020)
Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B 43.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 44.
Journal Article
124 (10), 106102 (2020)
Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 45.
Journal Article
4 (3), 033601 (2020)
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys. Physical Review Materials 46.
Journal Article
101 (9), 094201 (2020)
Phonons in magnetically disordered materials: Magnetic versus phononic time scales. Physical Review B 47.
Journal Article
68, 101731 (2020)
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad 48.
Journal Article
4 (2), 023608 (2020)
Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials 49.
Journal Article
21 (12), 123020 (2019)
Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 50.
Journal Article
123 (23), 235501 (2019)
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 51.
Journal Article
9 (1), 9047 (2019)
Role of hole confinement in the recombination properties of InGaN quantum structures. Scientific Reports 52.
Journal Article
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 53.
Journal Article
9 (6), 299 (2019)
Elasticity of phases in Fe–Al–Ti superalloys: Impact of atomic order and anti-phase boundaries. Crystals 54.
Journal Article
7 (MAR), 106 (2019)
The basics of electronic structure theory for periodic systems. Frontiers in Chemistry 55.
Journal Article
31, 1807142 (2019)
Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 56.
Journal Article
123 (9), pp. 5495 - 5506 (2019)
Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 57.
Journal Article
98, 224106 (2018)
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 58.
Journal Article
4 (1), 64 (2018)
A machine learning approach to model solute grain boundary segregation. npj Computational Materials 59.
Journal Article
3, 900 (2018)
GB code: A grain boundary generation code. The Journal of Open Source Software 60.
Journal Article
11 (9), 1732 (2018)
Origin of the Low Magnetic Moment in Fe2AlTi: An Ab Initio Study. Materials