M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)],” Physical Review Materials, vol. 2, no. 1, 2018.
LibreCat: /record/13410
DOI: 10.1103/PhysRevMaterials.2.019902
WoS: 000419778500006

B. Halbig et al., “Vibrational properties of the Au-(3×3)/Si(111) surface reconstruction,” Physical Review B, vol. 97, no. 3, 2018.
LibreCat: /record/13411
DOI: 10.1103/physrevb.97.035412

K. Seino, S. Sanna, and W. G. Schmidt, “Temperature stabilizes rough Au/Ge(001) surface reconstructions,” Surface Science, vol. 667, pp. 101–104, 2018.
LibreCat: /record/13413
DOI: 10.1016/j.susc.2017.10.005

T. Lichtenstein et al., “Probing quasi-one-dimensional band structures by plasmon spectroscopy,” Physical Review B, vol. 97, no. 16, 2018.
LibreCat: /record/13430
DOI: 10.1103/physrevb.97.165421

N. Esser and W. G. Schmidt, “Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution,”10.1002/pssb.201800314__physica status solidi (b), no. 256, Art. no. 1800314, 2018, doi:10.1002/pssb.201800314 .
LibreCat: /record/17065
DOI: 10.1002/pssb.201800314

C. Schmidt et al., “Signatures of transient Wannier-Stark localization in bulk gallium arsenide,”10.1038/s41467-018-05229-x__Nature Communications, vol. 9, Art. no. 2890, 2018, doi:10.1038/s41467-018-05229-x .
LibreCat: /record/10018
DOI: 10.1038/s41467-018-05229-x

P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,”10.1002/jcc.25641__Journal of Computational Chemistry, pp. 712–716, 2018, doi:10.1002/jcc.25641 .
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Z. Mamiyev et al., “Plasmon spectroscopy: Robust metallicity of Au wires on Si(557) upon oxidation,”10.1103/physrevmaterials.2.066002__Physical Review Materials, vol. 2, no. 6, 2018, doi:10.1103/physrevmaterials.2.066002 .
LibreCat: /record/13406
DOI: 10.1103/physrevmaterials.2.066002

T. Biktagirov et al., “Polytypism driven zero-field splitting of silicon vacancies in 6H-SiC,”10.1103/physrevb.98.195204__Physical Review B, vol. 98, no. 19, 2018, doi:10.1103/physrevb.98.195204 .
LibreCat: /record/13403
DOI: 10.1103/physrevb.98.195204

C. Braun, U. Gerstmann, and W. G. Schmidt, “Spin pairing versus spin chains at Si(553)-Au surfaces,”10.1103/physrevb.98.121402__Physical Review B, vol. 98, no. 12, 2018, doi:10.1103/physrevb.98.121402 .
LibreCat: /record/13404
DOI: 10.1103/physrevb.98.121402

A. Riefer et al., “Zn–VI quasiparticle gaps and optical spectra from many-body calculations,” Journal of Physics: Condensed Matter, vol. 29, no. 21, 2017.
LibreCat: /record/7481
DOI: 10.1088/1361-648x/aa6b2a
WoS: 000400093100001
PMID: 28374685

D. D. Konieczna, H. Biller, M. Witte, W. G. Schmidt, A. Neuba, and R. Wilhelm, “New pyridinium based ionic dyes for the hydrogen evolution reaction,” Tetrahedron, pp. 142–149, 2017.
LibreCat: /record/13412
DOI: 10.1016/j.tet.2017.11.053

A. Riefer and W. G. Schmidt, “Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides,” Physical Review B, vol. 96, no. 23, 2017.
LibreCat: /record/13414
DOI: 10.1103/physrevb.96.235206

C. Braun, C. Hogan, S. Chandola, N. Esser, S. Sanna, and W. G. Schmidt, “Si(775)-Au atomic chains: Geometry, optical properties, and spin order,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat: /record/13415
DOI: 10.1103/physrevmaterials.1.055002

M. Friedrich, W. G. Schmidt, A. Schindlmayr, and S. Sanna, “Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory,” Physical Review Materials, vol. 1, no. 5, 2017.
LibreCat: /record/13416
DOI: 10.1103/PhysRevMaterials.1.054406
WoS: 000416586100003

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

S. Sanna and W. G. Schmidt, “LiNbO3 surfaces from a microscopic perspective,” Journal of Physics: Condensed Matter, 2017.
LibreCat: /record/13418
DOI: 10.1088/1361-648x/aa818d

T. Frigge et al., “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” Nature, vol. 544, pp. 207–211, 2017.
LibreCat: /record/13419
DOI: 10.1038/nature21432

D. Nozaki and W. G. Schmidt, “Current density analysis of electron transport through molecular wires in open quantum systems,” Journal of Computational Chemistry, vol. 38, pp. 1685–1692, 2017.
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

M. Landmann, E. Rauls, and W. G. Schmidt, “Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGxN/AlyGyNcomposites,” Physical Review B, vol. 95, no. 15, 2017.
LibreCat: /record/13421
DOI: 10.1103/physrevb.95.155310