We use various computational methods to investigate thermodynamics, electric, optical, and transport properties of a variety of materials and systems. Our simulation and modelling efforts utilize density functional theory (DFT), finite element method (FEM), classical Molecular Dynamics (MD), Monte Carlo (MC) and kinetic Monte Carlo (kMC) simulations.

Research Interests

Nanothermodynamics:
Using classical simulations, we have already established that classical thermodynamics can be applied for small systems, and systems far from the macroscopic limit. In this project we focus on using classical simulations to calculate thermodynamic properties and determine the size-dependece of systems on nanoscale. Contact: Sondre K. Schnell.

Electrolytes and electrodes materials for batteries:
Using Monte Carlo and Molecular Dynamics, we study the electrolyte/electrode interaction, interface chemistry, transport and dynamic properties of solid-state and liquid electrolytes. Both lithium and sodium chemistries as explored for battery applications. A particular emphasis on Kirkwood-Buff theory to couple transport properties on macro and nano-scale. Contact: Sondre K. Schnell.

Oxide interfaces and solid-state electrolytes:
We use DFT simulations as a theoretical microscope to understand the interplay between crystal structure, electronic structure and point defects with two types of oxide interfaces; ferroelectric domain walls and epitaxially strained heterointerfaces. We also study point defects and phonons to better understand microscopic mechanisms of Li and O ion migration in solid-state electrolytes. Contact: Sverre M. Selbach.

Layered and 2D materials: We use various flavours of DFT to model electronic, magnetic, optical and ionic transport of layered and 2D materials for diverse applications ranging from solar energy harvesting, battery cathodes and aluminium electrolysis to nanoparticles for medical imaging. Contact: Sverre M. Selbach and Zhaohui Wang.

We perform simulations using mainly LAMMPS, RASPA, VASP and COMSOL Multiphysics. Computational resources on national supercomputer clusters are provided by Uninett Sigma2.

V. Bråten, D. T. Zhang, M. Hammer, A. Aasen, S. K. Schnell1 and Ø. Wilhelmsen
Equation of state for confined fluids
J. Chem. Phys. 156 (2022) 244504

J. Hadler-Jacobsen and S. K. Schnell
The Importance of Stacking and Coordination for Li, Na and Mg Diffusion and Intercalation in Ti₃C₂T₂ MXene
Adv. Mater. Interfaces (2022)

I. T. Røe and S. K. Schnell
Local surface crystal structure fluctuation on Li, Na and Mg metal anodes
Mol. Phys. (2022)

V. Bråten, D. Bedeaux, Ø. Wilhelmsen and S. K. Schnell
Small size effects in open and closed systems: What can we learn from ideal gases about systems with interacting particles? J. Chem. Phys. 155 (2021) 244504

J. Hadler-Jacobsen, F. H. Fagerli, H. Kaland and S. K. Schnell
Stacking Sequence, Interlayer Bonding, Termination Group Stability and Li/Na/Mg Diffusion in MXenes
ACS Materials Lett. 3 (2021) 1369–1376

K. Kjærnes, I. Hallsteinsen, R. V. Chopdekar, M. Moreau, T. Bolstad, I-H. Svenum, S. M. Selbach and T. Tybell
Uniaxial Néel vector control in perovskite oxide thin films by anisotropic strain engineering
Phys. Rev. B 103 (2021) 224435

D. M. Evans, D. R. Småbråten, T. S. Holstad, P. E. Vullum, A. B. Mosberg, Z. Yan,  E. Bourret, A. T. J. Van Helvoort, S. M. Selbach and D. Meier
Observation of electric-field induced structural dislocations in a ferroelectric oxide
Nano Lett. 21 (2021) 3386

K. Marshall, S. O. Eidem, D. R. Småbråten, S. M. Selbach, T. Grande and M.-A. Einarsrud
Hydrothermal synthesis of hexagonal YMnO₃ and YbMnO₃ below 250 °C
Dalton Trans. 50 (2021) 9904 - 9913

M. Fukumoto,Y. Hirose,B. A. D. Williamson, S. Nakao, K. Kimura, K. Hayashi, Y. Sugisawa, D. Sekiba, D. O. Scanlon and T. Hasegawa
Ligand Field-Induced Exotic Dopant for Infrared Transparent Electrode: W in Rutile SnO₂
Adv. Funct. Mater. (2021) 2110832

K. B. Spoonert, A. M. Ganose, W. W. W. Leung, J. Buckeridge, B. A. D. Williamson, R. G. Palgrave and D. O. Scanlon
BaBi₂O₆ : A Promising n-Type Thermoelectric Oxide with the PbSb₂O₆ Crystal Structure
Chem. Mater. 33 (2021) 7441–7456

S. E. Hashemi, K. M. Lien, M. Hillestad,S. K. Schnell and B. Austbø
Thermodynamic Insight in Design of Methanation Reactor with Water Removal Considering Nexus between CO₂ Conversion and Irreversibilities
Energies 14 (2021) 7861

M. T. Rauter, S. K. Schnell and S. Kjelstrup
Cassie–Baxter and Wenzel States and the Effect of Interfaces on Transport Properties across Membranes
J. Phys. Chem. B (2021)

M. T. Rauter, S. K. Schnell, B. Hafskjold and S. Kjelstrup
Thermo-osmotic pressure and resistance to mass transport in a vapor-gap membrane
Phys. Chem. Chem. Phys. (2021)

I. T. Røe and S. K. Schnell
Slow surface diffusion on Cu substrates in Li metal batteries
J. Mater. Chem. A (2021)

V. Bråten, Ø. Wilhelmsen and S. K. Schnell
Chemical Potential Differences in the Macroscopic Limit from Fluctuations in Small Systems
J. Chem. Inf. Model. 61 (2021) 840-855

B. A. Strøm, D. Bedeaux and S. K. Schnell
Adsorption of an Ideal Gas on a Small Spherical Adsorbent
Nanomaterials 11 (2021) 431

S. S. Aamlid, S. M. Selbach and T. Grande
Structural evolution of ferroelectric and ferroelastic barium sodium niobate tungsten bronze
Inorg. Chem. 59 (2020) 8514-8521.

D. M. Evans, T. S. Holstad, A. B. Mosberg, D. R. Småbråten, P. E. Vullum, A. L. Dadlani, K. Shapovalov, Z. Yan, E. Bourret, D. Gao, J. Akola, J. Torgersen, A. T. J. van Helvoort, S. M. Selbach and D. Meier
Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide
Nature Materials 19 (2020) 1195–1200.

D. R. Småbråten, A. Nakata, D. Meier, T. Miyazaki and S. M. Selbach
First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO₃
Phys. Rev. B 102 (2020) 144103.

T. S. Holstad, T. R. Ræder, D. M. Evans, D. R. Småbråten, S. Krohns, J. Schaab, Z. Yan, E. Bourret, A. T. J. van Helvoort, T. Grande, S. M. Selbach, J. C. Agar and D. Meier
Application of a long short-term memory for deconvoluting conductance contributions at charged ferroelectric domain walls
npj Comput. Mater. 6 (2020) 163.

G. J. Limburn, M. J. P. Stephens, B. A. D. Williamson, A. Iborra-Torres, D. O. Scanlon and G. Hyett
Photocatalytic, structural and optical properties of mixed anion solid solutions Ba₃Sc_2−xIn_xO₅Cu₂S₂ and Ba₃In₂O₅Cu₂S_2−ySe_y†
J. Mater. Chem. A 8 (2020) 19887-19897

P. Barrozo, D. R Småbråten, Y.‐L. Tang, B. Prasad, S. Saremi, R. Ozgur, V. Thakare, R. A. Steinhardt, M. E. Holtz, V. A. Stoica, L. W. Martin, D. G. Schlom, S. M. Selbach and R. Ramesh
Defect‐Enhanced Polarization Switching in the Improper Ferroelectric LuFeO₃
Adv. Mater. 32 (2020) 2000508.

C. Koyama, S. Tahara, S. Kohara, Y. Onodera, D. R. Småbråten, S. M. Selbach, J. Akola, T. Ishikawa, A. Masuno, A. Mizuno, J. T. Okada, Y. Watanabe, Y. Nakata, K. Ohara, H. Tamaru, H. Oda, I. Obayashi, Y. Hiraoka and O. Sakata
Very sharp diffraction peak in nonglass-forming liquid with the formation of distorted tetraclusters
NPG Asia Mater 12 (2020).

M. Makarovic, N. Kanas, A. Zorko, K. Ziberna, H. Ursic, D. R. Smabraten, S. M. Selbach and T. Rojac
Tailoring the electrical conductivity and hardening in BiFeO₃ ceramics
J. Eur. Ceram. Soc. 40 (2020) 5483-5493.

D. R. Småbråten, T. S. Holstad, D. M. Evans, Z. Yan, E. Bourret, D. Meier and S. M. Selbach
Domain wall mobility and roughening in doped ferroelectric hexagonal manganites
Phys. Rev. Research 2 (2020) 033159.

A. Marthinsen, T. Grande and S. M. Selbach
Microscopic Link between Electron Localization and Chemical Expansion in AMnO₃ and ATiO₃ Perovskites (A = Ca, Sr, Ba)
J. Phys. Chem. C 124 (2020) 12922-12932.

N. Dawass, P. Krüger, S. K. Schnell, ,O. A. Moultos, I. G. Economou, T. J. H. Vlugt and J.-M. Simon
Kirkwood–Buff Integrals Using Molecular Simulation: Estimation of Surface Effects
Nanomaterials 10 (2020) 771.

I. T. Røe, S. M. Selbach and S. K. Schnell
Crystal Structure Influences Migration along Li and Mg Surfaces
J. Phys. Chem. Lett. 11 (2020) 2891-2895.

H. Kaland, J. Hadler-Jacobsen, F. H. Fagerli, N. P. Wagner, Z. Wang, S. M. Selbach, F. Vullum-Bruer, K. Wiik and S. K. Schnell
Are MXenes Suitable as Cathode Material for Rechargeable Mg Batteries?
Sustainable Energy Fuels (2020).

M. T. Rauter, O. Galteland, M. Erdős, O. A. Moultos, T. J. H. Vlugt, S. K. Schnell, D. Bedeaux and S. Kjelstrup
Two-Phase Equilibrium Conditions in Nanopores
Nanomaterials 10 (2020) 608.

B. Jiang, D.-Y. Lin, T. Grande and S. M.Selbach
Local structural coupling of A- and B-site disorder in perovskite bismuth-based piezoelectrics
Acta Mater. 177 (2019) 222-229.

B. Jiang, D.-Y. Lin, T. Grande and S. M.Selbach
Bi vacancy formation in BiFeO₃ epitaxial thin films under compressive (001)-strain from first principles
J. Mater. Chem. C 7 (2019) 4870-4878.

Z. L. M. Botello, A. Montenegro, N. G. Osorio, M. Huvé, C. Pirovano, D. R. Småbråten, S. M. Selbach, A. Caneiro, P. Rousselc and G. H. Gauthier
Pure and Zr-doped YMnO_3+δ as a YSZ-compatible SOFC cathode: a combined computational and experimental approach
J. Mater. Chem. A 7 (2019) 18589-18602.

S. H. Skjærvø, Q. N. Meier, M. Feygenson, N. A. Spaldin, S. J. L. Billinge, E. S. Bozin and S. M. Selbach
Unconventional Continuous Structural Disorder at the Order-Disorder Phase Transition in the Hexagonal Manganites
Phys. Rev. X 9 (2019) 031001.

X. He, S. Li, X. Ding, J. Sun, S. M.Selbach and E. K.H.Salje
The interaction between vacancies and twin walls, junctions, and kinks, and their mechanical properties in ferroelastic materials
Acta Mater. 178 (2019) 26-35.

S. E. Hashemi, S. Sarker, K. M. Lien, S. K. Schnell and B. Austbø
Cryogenic vs. absorption biogas upgrading in liquefied biomethane production – An energy efficiency analysis
Fuel 245 (2019) 294-304.

L. Wang, Y. Shao, B. Jiang, A. Fiksdahl and K. Jayasayee
Rational Design of Mixed Solvent and Porous Graphene-Supported Spinel Oxide Electrodes for High-Rate and Long Cycle-Life Mg Batteries
ACS Appl. Mater. Interfaces (2019).

Y. Ma, B. Jiang, E. Moosavi-Khoonsari, S. Andersson, E. J. Opila, and G. M. Tranell
Oxidation of Liquid Silicon in Air Atmospheres Containing Water Vapor
Ind. Eng. Chem. Res. 58 (2019) 6785−6795.

L. Xing, Q. Yu, B. Jiang, J. Chu, C.-Y. Lao, M. Wang, K. Han, Z. Liu, Y. Bao and W. Wang
Carbon-encapsulated ultrathin MoS2 nanosheets epitaxially grown on porous metallic TiNb₂O₆ microspheres with unsaturated oxygen atoms for superior potassium storage
J. Mater. Chem. A 7 (2019) 5760.

Q. Yu, B. Jiang, J. Hu, C.‐Y. Lao, Y. Gao, P. Li, Z. Liu, G. Suo, D. He, W. Wang and G. Yin
Metallic Octahedral CoSe₂ Threaded by N‐Doped Carbon Nanotubes: A Flexible Framework for High‐Performance Potassium‐Ion Batteries
Adv. Sci. 5 (2018) 1800782.

W. Wang, B. Jiang, C. Qian, F. Lv, J. Feng, J. Zhou, K. Wang, C. Yang, Y. Yang and S. Guo
Pistachio‐Shuck‐Like MoSe₂/C Core/Shell Nanostructures for High‐Performance Potassium‐Ion Storage
Adv.Mater. 30 (2018) 1801812.

M. Moreau, S. M. Selbach and T. Tybell
Octahedral coupling in (111)- and (001)-oriented La_2/3Sr_1/3MnO₃/SrTiO₃ heterostructures
J. Appl. Phys. 124 (2018) 185301.

S. H. Skjærvø, D. R. Småbråten, N. A. Spaldin, T. Tybell and S. M. Selbach
Oxygen vacancies in the bulk and at neutral domain walls in hexagonal YMnO₃
Phys. Rev. B 98 (2018) 184102.

D. R. Småbråten, Q. N. Meier, S. H. Skjærvø, K. Inzani, D. Meier and S. M. Selbach
Charged domain walls in improper ferroelectric hexagonal manganites and gallates
Phys. Rev. Materials 2 (2018) 114405.

J. Schaab, S. H. Skjærvø, S. Krohns, X. Dai, M. E. Holtz, A. Cano, M. Lilienblum, Z. Yan, E. Bourret, D. A. Muller, M. Fiebig, S. M. Selbach and D. Meier
Electrical half-wave rectification at ferroelectric domain walls
Nature Nanotechnol. 13 (2018) 1028–1034.

L. Wang, B. Jiang, P. E. Vullum, A. M. Svensson, A. Erbe, S. M. Selbach, H. Xu, and F. Vullum-Bruer
High Interfacial Charge Storage Capability of Carbonaceous Cathodes for Mg Batteries
ACS Nano 12 (2018) 2998–3009.

B. Jiang, T. M. Ræder, D.-Y. Lin, T. Grande, and S. M. Selbach
Structural Disorder and Coherence across the Phase Transitions of Lead-Free Piezoelectric Bi_0.5K_0.5TiO₃
Chem. Mater. 30 (2018) 2631–2640.

N. Dawass, P. Krüger, S. K. Schnell, J.-M. Simon, T. J. H. Vlugt
Kirkwood-Buff integrals from molecular simulation
Fluid Phase Equilib. 486 (2019) 21-36.

L. Wang, Z. Wang, P. E. Vullum, S. M. Selbach, A. M. Svensson and F. Vullum-Bruer
Solvent-Controlled Charge Storage Mechanisms of Spinel Oxide Electrodes in Mg Organohaloaluminate Electrolytes
Nano Lett. (2018).

A. Marthinsen, S. M. Griffin, M. Moreau, T. Grande, T. Tybell and S. M. Selbach
Goldstone-like phonon modes in a (111)-strained perovskite
Phys. Rev. Materials 2 (2018) 014404.

N. Dawass, P. Krüger, S. K. Schnell, D. Bedeaux, S. Kjelstrup, J. M. Simon and T. J. H. Vlugt
Finite-size effects of Kirkwood–Buff integrals from molecular simulations
Mol. Simul. (2017).

M. Moreau, A. Marthinsen, S. M. Selbach and T. Tybell
Strain-phonon coupling in (111)-oriented perovskite oxides
Phys. Rev. B 96 (2017) 094109.

G. H. Olsen, M. H. Sørby, S. M. Selbach and T. Grande
Ferroelectric lead metaniobate: The role of lone pair cations in ferroelectric tungsten bronzes
Chem. Mater. 29 (2017), 6414–6424.

V. J. Witherspoon, L.M. Yu, S. Jawahery, E. Braun, S. M. Moosavi, S. K. Schnell, B. Smit and J. A. Reimer
Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations
J. Phys. Chem. C 121 (2017) 15456–15462.

M. Moreau, S. M. Selbach and T. Tybell
Spatially Confined Spin Polarization and magnetic sublattice control in (La,Sr)MnO_3-δ Thin Films by Oxygen Vacancy Ordering
Sci. Rep. 7 (2017) 4386.

B. Jiang, T. Grande and S. M. Selbach
Local structure of disordered Bi0.5K0.5TiO3 investigated by pair distribution function analysis and first principles calculations
Chem. Mater. 29 (2017) 4244-4252.

B. A. Strøm, J.-M. Simon, S. K. Schnell, S. Kjelstrup, J. He and D. Bedeaux
Size and shape effects on the thermodynamic properties of nanoscale volumes of water
Phys. Chem. Chem. Phys. 19 (2017) 9016-9027.

K. Inzani, M. Nematollahi, F. Vullum-Bruer, T. Grande, T. W. Reenaas and S. M. Selbach
Electronic Properties of Reduced Molybdenum Oxides
Phys. Chem. Chem. Phys. 19 (2017) 9232-9245.

S. M. Griffin, M. Reidulff, S. M. Selbach and N. A. Spaldin
Defect chemistry as a crystal structure design parameter: Intrinsic point defects and Ga substitution in InMnO3
Chem. Mater. 29 (2017) 2425-2434.

M. Moreau, A. Marthinsen, S. M. Selbach and T. Tybell
A first principles study of the effect of (111)-strain on the octahedral rotations and structural phases of LaAlO3
Phys. Rev. B 95 (2017) 064109.

S. H. Skjærvø, E. T. Wefring, S. K. Nesdal, N. H. Gaukås, G. H. Olsen, J. Glaum, T. Tybell and S. M. Selbach
Interstitial Oxygen as a Source of p-type Conductivity in Hexagonal Manganites
Nature Commun. 7 (2016) 13745.

A. Marthinsen, C. Faber, U. Aschauer, N. A. Spaldin and S. M. Selbach
Coupling and competition between ferroelectricity, magnetism, strain and oxygen vacancies in AMnO3 perovskites
MRS Commun. 6 (2016) 182-191 and arXiv:1606.05165

A. Bergerud, S. M. Selbach and D. J. Milliron
Oxygen Incorporation and Release in Metastable Bixbyite V2O3 Nanocrystals
ACS Nano 10 (2016) 6147-6155.

E. L. Runnerstrom, A. Bergerud, A. Agrawal, R. W. Johns, C. J. Dahlman, A. Singh, S. M. Selbach and D. J. Milliron
Defect engineering in plasmonic metal oxide nanocrystals
Nano Lett. 16 (2016) 3390-3398.

G. H. Olsen, U. Aschauer, N. A. Spaldin, S. M. Selbach and T. Grande
Origin of ferroelectric polarization in tetragonal tungsten-bronze-type oxides
Phys. Rev. B 93 (2016) 180101(R).

K. Inzani, T. Grande, F. Vullum-Bruer and S. M. Selbach
A van der Waals Density Functional Study of MoO3 and Its Oxygen Vacancies
J. Phys. Chem. C 120 (2016) 8959-8968.