Publications of Jörg Neugebauer
All genres
Journal Article (85)
41.
Journal Article
7 (1), 58 (2021)
Finite-size correction for slab supercell calculations of materials with spontaneous polarization. npj Computational Materials 42.
Journal Article
5 (5), 053803 (2021)
B2 ordering in body-centered-cubic AlNbTiV refractory high-entropy alloys. Physical Review Materials 43.
Journal Article
126 (16), 166802 (2021)
Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters 44.
Journal Article
5 (4), 044605 (2021)
Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations. Physical Review Materials 45.
Journal Article
14 (8), 1837 (2021)
A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al3Sc. Materials 46.
Journal Article
126 (13), 136803 (2021)
Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 47.
Journal Article
31 (7), 2007668 (2021)
Beyond Solid Solution High‐Entropy Alloys: Tailoring Magnetic Properties via Spinodal Decomposition. Advanced Functional Materials 48.
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 49.
Journal Article
104 (18), 184107 (2021)
Impact of magnetic transition on Mn diffusion in alpha-iron: Correlative state-of-the-art theoretical and experimental study. Physical Review B 50.
Journal Article
6, 191 (2020)
Segregation-assisted spinodal and transient spinodal phase separation at grain boundaries. npj Computational Materials 51.
Journal Article
4, 113802 (2020)
Short-range order in face-centered cubic VCoNi alloys. Physical Review Materials 52.
Journal Article
102 (14), 144101 (2020)
Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 53.
Journal Article
4 (8), 083604 (2020)
Phase diagram of grain boundary facet and line junctions in silicon. Physical Review Materials 54.
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 55.
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 56.
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 57.
Journal Article
124 (10), 106102 (2020)
Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 58.
Journal Article
4 (3), 033601 (2020)
Role of magnetic ordering for the design of quinary TWIP-TRIP high entropy alloys. Physical Review Materials 59.
Journal Article
101 (9), 094201 (2020)
Phonons in magnetically disordered materials: Magnetic versus phononic time scales. Physical Review B 60.
Journal Article
68, 101731 (2020)
Impact of magnetism on the phase stability of rare-earth based hard magnetic materials. Calphad