Project Area B | Paderborn University

Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures

K. Franzke, W.G. Schmidt, U. Gerstmann, Journal of Physics: Conference Series 2701 (2024).

Defect-Assisted Exciton Transfer across the Tetracene-Si(111):H Interface

M. Krenz, U. Gerstmann, W.G. Schmidt, Physical Review Letters 132 (2024).

DFT‐Assisted Investigation of the Electric Field and Charge Density Distribution of Pristine and Defective 2D WSe2 by Differential Phase Contrast Imaging

M. Groll, J. Bürger, I. Caltzidis, K.D. Jöns, W.G. Schmidt, U. Gerstmann, J.K.N. Lindner, Small (2024).

DOI

Symmetry governed nonlinear selection rules in nanophotonics

T. Zentgraf, in: N.C. Panoiu (Ed.), Fundamentals and Applications of Nonlinear Nanophotonics, 1st ed., Elsevier, Amsterdam, 2023.

DOI

Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family

S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).

DOI

Geometric-phase metalens to be used for tunable optical tweezers in microfluidics

R. Geromel, R. Rennerich, T. Zentgraf, H.-S. Kitzerow, Liquid Crystals 50 (2023) 1193–1203.

DOI

On-demand indistinguishable and entangled photons at telecom frequencies using tailored cavity designs

D. Bauch, D. Siebert, K. Jöns, J. Förstner, S. Schumacher, (2023).

Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design

B. Liu, R. Geromel, Z. Su, K. Guo, Y. Wang, Z. Guo, L. Huang, T. Zentgraf, ACS Photonics 10 (2023) 4357–4366.

DOI

Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles

A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023).

DOI

Optimized, Highly Efficient Silicon Antennas for Optical Phased Arrays

H. Farheen, A. Strauch, J.C. Scheytt, V. Myroshnychenko, J. Förstner, Photonics and Nanostructures - Fundamentals and Applications 58 (2023) 101207.

DOI PDF https://doi.org/10.5281/zenodo.10044122

How to suppress radiative losses in high-contrast integrated Bragg gratings

M. Hammer, H. Farheen, J. Förstner, Journal of the Optical Society of America B 40 (2023) 862.

DOI PDF

Compact Metasurface-Based Optical Pulse-Shaping Device

R. Geromel, P. Georgi, M. Protte, S. Lei, T. Bartley, L. Huang, T. Zentgraf, Nano Letters 23 (2023) 3196–3201.

DOI

Efficient Modeling and Tailoring of Nonlinear Wavefronts in Dielectric Metasurfaces

D. Hähnel, J. Förstner, V. Myroshnychenko, ACS Photonics (2023).

DOI PDF

Dispersion control with integrated plasmonic metasurfaces

R. Geromel, P. Georgi, M. Protte, T. Bartley, L. Huang, T. Zentgraf, in: CLEO: Fundamental Science 2023, Optica Publishing Group, 2023.

DOI

Asymmetric parametric generation of images with nonlinear dielectric metasurfaces

S.S. Kruk, L. Wang, B. Sain, Z. Dong, J. Yang, T. Zentgraf, Y. Kivshar, Nature Photonics 16 (2022) 561–565.

DOI

A density-functional theory study of hole and defect-bound exciton polarons in lithium niobate

F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 12 (2022).

DOI PDF WoS

Third‐Order Susceptibility of Lithium Niobate: Influence of Polarons and Bipolarons

A.L. Kozub, U. Gerstmann, W.G. Schmidt, Physica Status Solidi (b) 260 (2022).

DOI

Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response

F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, in: G. Corradi, L. Kovács (Eds.), New Trends in Lithium Niobate: From Bulk to Nanocrystals, MDPI, Basel, 2022, pp. 231–248.

DOI

Bound polaron formation in lithium niobate from ab initio molecular dynamics

M. Krenz, U. Gerstmann, W.G. Schmidt, Applied Physics A 128 (2022) 480.

DOI

DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking

L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.

DOI

Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4

S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).

DOI PDF WoS

Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN

F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.

DOI

Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory

A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.

DOI

Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT

A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.

DOI

Efficient Third-harmonic Generation Control with Ultrathin Dielectric Geometric-phase Metasurface

B. Liu, L. Huang, T. Zentgraf, in: Conference on Lasers and Electro-Optics, Optica Publishing Group, 2022.

DOI

Optical properties of silicon oxynitride films grown by plasma-enhanced chemical vapor deposition

R. Aschwanden, R. Köthemann, M. Albert, C. Golla, C. Meier, Thin Solid Films 736 (2021).

DOI

Optical in-situ temperature management for high-quality ZnO molecular beam epitaxy

M. Albert, C. Golla, C. Meier, Journal of Crystal Growth 557 (2021).

DOI

Extremely low-energy ARPES of quantum well states in cubic-GaN/AlN and GaAs/AlGaAs heterostructures

M. Hajlaoui, S. Ponzoni, M. Deppe, T. Henksmeier, D.J. As, D. Reuter, T. Zentgraf, G. Springholz, C.M. Schneider, S. Cramm, M. Cinchetti, Scientific Reports 11 (2021).

DOI

Spin Polarization, Electron–Phonon Coupling, and Zero-Phonon Line of the NV Center in 3C-SiC

H. Jurgen von Bardeleben, J.-L. Cantin, U. Gerstmann, W.G. Schmidt, T. Biktagirov, Nano Letters 21 (2021) 8119–8125.

DOI

Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene

D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093.

DOI

Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response

F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.

DOI PDF WoS

Electronic structure of the Si(111)3×3R30∘−B surface from theory and photoemission spectroscopy

H. Aldahhak, C. Hogan, S. Lindner, S. Appelfeller, H. Eisele, W.G. Schmidt, M. Dähne, U. Gerstmann, M. Franz, Physical Review B 103 (2021) 035303.

DOI

Impact of screening and relaxation on weakly coupled two-dimensional heterostructures

T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.

DOI

Potassium titanyl phosphate Z- and Y-cut surfaces from density-functional theory

S. Neufeld, A. Bocchini, W.G. Schmidt, Physical Review Materials (2021).

DOI

Lattice parameters and electronic band gap of orthorhombic potassium sodium niobate K0.5Na0.5NbO3 from density-functional theory

N. Bidaraguppe Ramesh, F. Schmidt, A. Schindlmayr, The European Physical Journal B 94 (2021).

DOI PDF WoS

Polaronic enhancement of second-harmonic generation in lithium niobate

A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.

DOI PDF arXiv WoS

Nanoantennas embedded in zinc oxide for second harmonic generation enhancement

R. Volmert, N. Weber, C. Meier, Journal of Applied Physics 128 (2020).

DOI WoS

Characterisation of width-dependent diffusion dynamics in rubidium-exchanged KTP waveguides

L. Padberg, M. Santandrea, M. Rüsing, J. Brockmeier, P. Mackwitz, G. Berth, A. Zrenner, C. Eigner, C. Silberhorn, Optics Express (2020).

DOI

Spatially single mode photon pair source at 800 nm in periodically poled Rubidium exchanged KTP waveguides

C. Eigner, L. Padberg, M. Santandrea, H. Herrmann, B. Brecht, C. Silberhorn, Optics Express 28 (2020).

DOI

Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures

E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).

DOI

Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations

F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).

DOI PDF WoS

Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces

C. Braun, S. Neufeld, U. Gerstmann, S. Sanna, J. Plaickner, E. Speiser, N. Esser, W.G. Schmidt, Physical Review Letters 124 (2020).

DOI

Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation

H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).

DOI

Understanding gray track formation in KTP: Ti^3+ centers studied from first principles

A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.

DOI

Zinc oxide based dielectric nanoantennas for efficient nonlinear frequency conversion

C. Golla, N. Weber, C. Meier, Journal of Applied Physics 125 (2019).

DOI

Strong nonlinear optical response from ZnO by coupled and lattice-matched nanoantennas

M. Protte, N. Weber, C. Golla, T. Zentgraf, C. Meier, Journal of Applied Physics 125 (2019).

DOI

High-precision determination of silicon nanocrystals: optical spectroscopy versus electron microscopy

R. Köthemann, N. Weber, J.K.N. Lindner, C. Meier, Semiconductor Science and Technology 34 (2019).

DOI

Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure

J. Vondran, F. Spitzer, M. Bayer, I.A. Akimov, A. Trautmann, M. Reichelt, C. Meier, N. Weber, T. Meier, R. André, H. Mariette, Physical Review B 100 (2019) 155308.

DOI

Quasiparticle and excitonic effects in the optical response of KNbO3

F. Schmidt, A. Riefer, W.G. Schmidt, A. Schindlmayr, M. Imlau, F. Dobener, N. Mengel, S. Chatterjee, S. Sanna, Physical Review Materials 3 (2019).

DOI PDF WoS

Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy

C.W. Nicholson, M. Puppin, A. Lücke, U. Gerstmann, M. Krenz, W.G. Schmidt, L. Rettig, R. Ernstorfer, M. Wolf, Physical Review B 99 (2019).

DOI

Water Splitting Reaction at Polar Lithium Niobate Surfaces

C. Dues, W.G. Schmidt, S. Sanna, ACS Omega (2019) 3850–3859.

DOI

Potassium titanyl phosphate (KTP) quasiparticle energies and optical response

S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.

DOI PDF WoS

Spatially asymmetric transients of propagating exciton-polariton modes in a planar CdZnTe/CdMgTe guiding structure

J. Vondran, F. Spitzer, M. Bayer, I.A. Akimov, A. Trautmann, M. Reichelt, C. Meier, N. Weber, T. Meier, R. André, H. Mariette, Physical Review B 100 (2019) 155308.

DOI

Oxygen and potassium vacancies in KTP calculated from first principles

A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.

DOI

Tailored UV Emission by Nonlinear IR Excitation from ZnO Photonic Crystal Nanocavities

S.P. Hoffmann, M. Albert, N. Weber, D. Sievers, J. Förstner, T. Zentgraf, C. Meier, ACS Photonics 5 (2018) 1933–1942.

DOI PDF

Erratum: Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory [Phys. Rev. Materials 1, 034401 (2017)]

M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 2 (2018).

DOI PDF WoS

Beyond the molecular movie: Dynamics of bands and bonds during a photoinduced phase transition

C.W. Nicholson, A. Lücke, W.G. Schmidt, M. Puppin, L. Rettig, R. Ernstorfer, M. Wolf, Science (2018) 821–825.

DOI

Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis

M. Paszkiewicz, T. Biktagirov, H. Aldahhak, F. Allegretti, E. Rauls, W. Schöfberger, W.G. Schmidt, J.V. Barth, U. Gerstmann, F. Klappenberger, The Journal of Physical Chemistry Letters (2018) 6412–6420.

DOI

Identifying On-Surface Site-Selective Chemical Conversions by Theory-Aided NEXAFS Spectroscopy: The Case of Free-Base Corroles on Ag(111)

H. Aldahhak, M. Paszkiewicz, E. Rauls, F. Allegretti, S. Tebi, A.C. Papageorgiou, Y.-Q. Zhang, L. Zhang, T. Lin, T. Paintner, R. Koch, W.G. Schmidt, J.V. Barth, W. Schöfberger, S. Müllegger, F. Klappenberger, U. Gerstmann, Chemistry - A European Journal (2018) 6787–6797.

DOI

Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal Raman spectroscopy: Unraveling the contrast mechanism

M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W.G. Schmidt, G. Berth, A. Zrenner, S. Sanna, Physical Review Materials 2 (2018).

DOI

Electric Field Induced Raman Scattering at the Sb–InP(110) Interface: The Surface Dipole Contribution

N. Esser, W.G. Schmidt, Physica Status Solidi (b) (2018).

DOI

Signatures of transient Wannier-Stark localization in bulk gallium arsenide

C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).

DOI

Signatures of transient Wannier-Stark localization in bulk gallium arsenide

C. Schmidt, J. Bühler, A.-C. Heinrich, J. Allerbeck, R. Podzimski, D. Berghoff, T. Meier, W.G. Schmidt, C. Reichl, W. Wegscheider, D. Brida, A. Leitenstorfer, Nature Communications 9 (2018).

DOI

Zn–VI quasiparticle gaps and optical spectra from many-body calculations

A. Riefer, N. Weber, J. Mund, D.R. Yakovlev, M. Bayer, A. Schindlmayr, C. Meier, W.G. Schmidt, Journal of Physics: Condensed Matter 29 (2017).

DOI PubMed WoS

Solving the Bethe-Salpeter equation for the second-harmonic generation in Zn chalcogenides

A. Riefer, W.G. Schmidt, Physical Review B 96 (2017).

DOI

Polaron optical absorption in congruent lithium niobate from time-dependent density-functional theory

M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).

DOI PDF WoS

Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites

M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B 95 (2017).

DOI

Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites

M. Landmann, E. Rauls, W.G. Schmidt, Physical Review B (2017).

DOI

Optical properties of titanium-doped lithium niobate from time-dependent density-functional theory

M. Friedrich, W.G. Schmidt, A. Schindlmayr, S. Sanna, Physical Review Materials 1 (2017).

DOI PDF WoS

Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory

F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).

DOI PDF WoS

Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3

K.J. Spychala, G. Berth, A. Widhalm, M. Rüsing, L. Wang, S. Sanna, A. Zrenner, OPTICS EXPRESS (2017) 21444--21453.

DOI

Time-resolved photon echoes from donor-bound excitons in ZnO epitaxial layers

S.V. Poltavtsev, A.N. Kosarev, I.A. Akimov, D.R. Yakovlev, S. Sadofev, J. Puls, S.P. Hoffmann, M. Albert, C. Meier, T. Meier, M. Bayer, Physical Review B 96 (2017).

DOI

Fabrication of fully undercut ZnO-based photonic crystal membranes with 3D optical confinement

S.P. Hoffmann, M. Albert, C. Meier, Superlattices and Microstructures 97 (2016) 397–408.

DOI

Thermochromic modulation of surface plasmon polaritons in vanadium dioxide nanocomposites

T. Jostmeier, M. Mangold, J. Zimmer, H. Karl, H.J. Krenner, C. Ruppert, M. Betz, Optics Express 24 (2016).

DOI

LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects

A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).

DOI PDF WoS

LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles

M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.

DOI WoS

Identification of ferroelectric domain structure sensitive phonon modes in potassium titanyl phosphate: A fundamental study

M. Rüsing, C. Eigner, P. Mackwitz, G. Berth, C. Silberhorn, A. Zrenner, Journal of Applied Physics 119 (2016).

DOI

Periodic domain inversion in x-cut single-crystal lithium niobate thin film

P. Mackwitz, M. Rüsing, G. Berth, A. Widhalm, K. Müller, A. Zrenner, Applied Physics Letters 108 (2016).

DOI

Joint Raman spectroscopy and HRXRD investigation of cubic gallium nitride layers grown on 3C-SiC

M. Rüsing, T. Wecker, G. Berth, D.J. As, A. Zrenner, Physica Status Solidi (b) 253 (2016) 778–782.

DOI

Vibrational properties of LiNb1−xTaxO3 mixed crystals

M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).

DOI

Electric field effect on optical harmonic generation at the exciton resonances in GaAs

D. Brunne, M. Lafrentz, V.V. Pavlov, R.V. Pisarev, A.V. Rodina, D.R. Yakovlev, M. Bayer, Physical Review B 92 (2015).

DOI

Novel mechanisms of optical harmonic generation on excitons in semiconductors

D.R. Yakovlev, W. Warkentin, D. Brunne, J. Mund, V.V. Pavlov, A.V. Rodina, R.V. Pisarev, M. Bayer, in: M. Bertolotti, J.W. Haus, A.M. Zheltikov (Eds.), Nonlinear Optics and Applications IX, SPIE, 2015.

DOI

GaNm-plane: Atomic structure, surface bands, and optical response

M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B (2015).

DOI

Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces

C. Braun, S. Sanna, W.G. Schmidt, The Journal of Physical Chemistry C (2015) 9342–9346.

DOI

Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory

M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).

DOI PubMed WoS

Defect complexes in congruentLiNbO3and their optical signatures

Y. Li, W.G. Schmidt, S. Sanna, Physical Review B (2015).

DOI

Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles

S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science (2015) 145–150.

DOI

Modeling atomic force microscopy at LiNbO 3 surfaces from first-principles

S. Sanna, C. Dues, W.G. Schmidt, Computational Materials Science 103 (2015) 145–150.

DOI

Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals

A. Sanson, A. Zaltron, N. Argiolas, C. Sada, M. Bazzan, W.G. Schmidt, S. Sanna, Physical Review B 91 (2015).

DOI

GaNm-plane: Atomic structure, surface bands, and optical response

M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).

DOI

Raman scattering efficiency in LiTaO3 and LiNbO3 crystals

S. Sanna, S. Neufeld, M. Rüsing, G. Berth, A. Zrenner, W.G. Schmidt, Physical Review B 91 (2015).

DOI

Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model

Y. Li, S. Sanna, W.G. Schmidt, The Journal of Chemical Physics (2014).

DOI

Modeling LiNbO3 Surfaces at Ambient Conditions

R. Hölscher, W.G. Schmidt, S. Sanna, The Journal of Physical Chemistry C (2014) 10213–10220.

DOI

IntrinsicLiNbO3point defects from hybrid density functional calculations

Y. Li, W.G. Schmidt, S. Sanna, Physical Review B 89 (2014).

DOI

Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge

S. Sanna, R. Hölscher, W.G. Schmidt, Applied Surface Science (2014) 70–78.

DOI