Sverre M. Selbach
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View article: Local indirect magnetoelectric coupling at twin walls in CaMnO$_3$
Local indirect magnetoelectric coupling at twin walls in CaMnO$_3$ Open
Ferroelastic twin walls in centrosymmetric perovskites can host emergent polar and magnetic properties forbidden in the bulk. We use density functional theory calculations to study the geometry and magnetic properties of ferroelastic domai…
View article: Anisotropic-Strain Control of The Magnetic Structure in Mn\textsubscript{3}GaN
Anisotropic-Strain Control of The Magnetic Structure in Mn\textsubscript{3}GaN Open
A first principles study is conducted to explore the changes in the magnetic structure of Mn\textsubscript{3}GaN under anisotropic biaxial strain. Mn\textsubscript{3}GaN is an antiperovskite with a structure similar to that of an ideal cub…
View article: Local p‐ and n‐Type Doping of an Oxide Semiconductor via Electric‐Field‐Driven Defect Migration
Local p‐ and n‐Type Doping of an Oxide Semiconductor via Electric‐Field‐Driven Defect Migration Open
Layered oxides exhibit high ionic mobility and chemical flexibility, attracting interest as cathode materials for lithium‐ion batteries and the pairing of hydrogen production and carbon capture. Recently, layered oxides emerged as highly t…
View article: Ferroelectric Domain Walls for Environmental Sensors
Ferroelectric Domain Walls for Environmental Sensors Open
Domain walls in ferroelectric oxides provide fertile ground for the development of next-generation nanotechnology. Examples include domain-wall-based memory, memristors, and diodes, where the unusual electronic properties and the quasi-two…
View article: <scp>LiBF</scp><sub>4</sub>‐Derived Coating on <scp>LiCoO<sub>2</sub></scp> for 4.5 V Operation of Li<sub>6</sub><scp>PS</scp><sub>5</sub>Cl‐Based Solid‐State Batteries
<span>LiBF</span><sub>4</sub>‐Derived Coating on <span>LiCoO<sub>2</sub></span> for 4.5 V Operation of Li<sub>6</sub><span>PS</span><sub>5</sub>Cl‐Based Solid‐State Batteries Open
Solid‐state batteries are attracting considerable attention for their high‐energy density and improved safety over conventional lithium‐ion batteries. Among solid‐state electrolytes, sulfide‐based options like Li 6 PS 5 Cl are especially p…
View article: Shear Strain-Induced Multiferroic Response in the Altermagnetic Semiconductor CuFeS$_2$
Shear Strain-Induced Multiferroic Response in the Altermagnetic Semiconductor CuFeS$_2$ Open
CuFeS$_2$ is an altermagnetic semiconductor that is lattice-matched with silicon and has a high Néel temperature. It is nonpolar and magnetically compensated in its structural ground state. However, the crystal belongs to a magnetic symmet…
View article: Phase Evolution and Thermodynamics of Cubic Li<sub>6.25</sub>Al<sub>0.25</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> Studied by High-Temperature X-ray Diffraction
Phase Evolution and Thermodynamics of Cubic Li<sub>6.25</sub>Al<sub>0.25</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> Studied by High-Temperature X-ray Diffraction Open
The cubic garnet Li7La3Zr2O12 (LLZO) is a prototypical ceramic electrolyte for solid-state Li-ion batteries. While the electrochemical performance of LLZO is well studied, the thermodynamics of t…
View article: Local doping of an oxide semiconductor by voltage-driven splitting of anti-Frenkel defects
Local doping of an oxide semiconductor by voltage-driven splitting of anti-Frenkel defects Open
Layered oxides exhibit high ionic mobility and chemical flexibility, attracting interest as cathode materials for lithium-ion batteries and the pairing of hydrogen production and carbon capture. Recently, layered oxides emerged as highly t…
View article: Pseudo-lithium vacancies in hydrogen rich Li <sub>3</sub> OCl
Pseudo-lithium vacancies in hydrogen rich Li <sub>3</sub> OCl Open
The antiperovskite Li 3 OCl is reported as a superionic conductor, however, due to its hygroscopic nature, it is most likely Li 3− x OH x Cl. This leads to the formation of beneficial lithium vacancy-like defects which enhance the conducti…
View article: Ferroelectric domain walls for environmental sensors
Ferroelectric domain walls for environmental sensors Open
Domain walls in ferroelectric oxides provide fertile ground for the development of next-generation nanotechnology. Examples include domain-wall-based memory, memristors, and diodes, where the unusual electronic properties and the quasi-2D …
View article: Pseudo-Lithium Vacancies in Hydrogen Rich Li3OCl
Pseudo-Lithium Vacancies in Hydrogen Rich Li3OCl Open
The antiperovskite Li3OCl is a Li-ion solid electrolyte that has shown a wide variety of properties over a large range of temperatures. Previous reports align Li3OCl as a superionic conductor, however reproducibility has been poor due to i…
View article: First Principles Study of Bismuth Vacancy Formation in (111)-Strained BiFeO3
First Principles Study of Bismuth Vacancy Formation in (111)-Strained BiFeO3 Open
Epitaxial strain is known to significantly influence the structural and functional properties of oxide thin films. However, its impact on point defect concentration has been less explored. Due to the challenges in experimentally measuring …
View article: Controlling electronic properties of hexagonal manganites through aliovalent doping and thermoatmospheric history
Controlling electronic properties of hexagonal manganites through aliovalent doping and thermoatmospheric history Open
The family of hexagonal manganites is intensively studied for its multiferroicity, magnetoelectric coupling, improper ferroelectricity, functional domain walls, and topology-related scaling behaviors. It is established that these physical …
View article: Effect of Biaxial Strain on Cation Octahedral Rotations and Magnetic Structure of the Antiperovskite Mn$_{3}$GaN
Effect of Biaxial Strain on Cation Octahedral Rotations and Magnetic Structure of the Antiperovskite Mn$_{3}$GaN Open
Density functional theory is used to study the effect of compressive and tensile biaxial strain on Mn$_{3}$GaN. Mn$_{3}$GaN is a non-collinear antiferromagnetic antiperovskite with a similar structure to that of an ideal cubic oxide perovs…
View article: Phase evolution and thermodynamics of cubic Li6.25Al0.25La3Zr2O12 studied by high-temperature X-ray diffraction
Phase evolution and thermodynamics of cubic Li6.25Al0.25La3Zr2O12 studied by high-temperature X-ray diffraction Open
The cubic garnet Li7La3Zr2O12 (LLZO) is a prototypical ceramic electrolyte for solid-state Li-ion batteries. While the electrochemical performance of LLZO is well studied, the thermodynamics of the formation of LLZO is not fully understood…
View article: DWBuilder: A code to generateferroelectric/ferroelastic domain walls and multi-material atomicinterface structures
DWBuilder: A code to generateferroelectric/ferroelastic domain walls and multi-material atomicinterface structures Open
Khalid et al., (2024). DWBuilder: A code to generate ferroelectric/ferroelastic domain walls and multi-material atomic interface structures. Journal of Open Source Software, 9(100), 6895, https://doi.org/10.21105/joss.06895
View article: Observation of Antiferroelectric Domain Walls in a Uniaxial Hyperferroelectric
Observation of Antiferroelectric Domain Walls in a Uniaxial Hyperferroelectric Open
Ferroelectric domain walls are a rich source of emergent electronic properties and unusual polar order. Recent studies show that the configuration of ferroelectric walls can go well beyond the conventional Ising‐type structure. Néel‐, Bloc…
View article: Mobile Intrinsic Point Defects for Conductive Neutral Domain Walls in LiNbO3
Mobile Intrinsic Point Defects for Conductive Neutral Domain Walls in LiNbO3 Open
Conductive ferroelectric domain walls (DWs) hold great promise for neuromorphic nanoelectronics as they can contribute to realize multi-level diodes and nanoscale memristors. Point defects accumulating at DWs will change the local electric…
View article: Doping Implications of Li Solid State Electrolyte Li7La3Zr2O12
Doping Implications of Li Solid State Electrolyte Li7La3Zr2O12 Open
Solid-state electrolytes, like Li7La3Zr2O12 (LLZO), can enable safer, more energy dense and longer lasting batteries. However, there are still challenges concerning dendrite formation and poor Li-ion conductivity. Here we investigate the e…
View article: High-Entropy Hexagonal Manganites for Fast Oxygen Absorption and Release
High-Entropy Hexagonal Manganites for Fast Oxygen Absorption and Release Open
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View article: Mobile intrinsic point defects for conductive neutral domain walls in LiNbO <sub>3</sub>
Mobile intrinsic point defects for conductive neutral domain walls in LiNbO <sub>3</sub> Open
Ferroelectric domain walls in LiNbO 3 can become n-type or p-type conducting from accumulation of vacancies and a smaller local band gap.
View article: Doping implications of Li solid state electrolyte Li <sub>7</sub> La <sub>3</sub> Zr <sub>2</sub> O <sub>12</sub>
Doping implications of Li solid state electrolyte Li <sub>7</sub> La <sub>3</sub> Zr <sub>2</sub> O <sub>12</sub> Open
Solid-state electrolytes, such as Li 7 La 3 Zr 2 O 12 , are able to enable safer, more energy dense, and longer lasting batteries. Understanding the role of doping in terms of the optimum properties of a solid-state electrolyte is a crucia…
View article: High entropy hexagonal manganites for fast oxygen absorption and release
High entropy hexagonal manganites for fast oxygen absorption and release Open
Hexagonal manganites (RMnO3) display large capacity for oxygen storage and release at temperatures below 400 °C. A challenging trade-off is that larger R3+ cations improve both the absorption capacity and the exchange kinetics, but also de…
View article: Observation of Antiferroelectric Domain Walls in a Uniaxial Hyperferroelectric
Observation of Antiferroelectric Domain Walls in a Uniaxial Hyperferroelectric Open
Ferroelectric domain walls are a rich source of emergent electronic properties and unusual polar order. Recent studies showed that the configuration of ferroelectric walls can go well beyond the conventional Ising-type structure. Néel-, Bl…
View article: Oxidation Kinetics of Nanocrystalline Hexagonal RMn<sub>1–<i>x</i></sub>Ti<sub><i>x</i></sub>O<sub>3</sub> (R = Ho, Dy)
Oxidation Kinetics of Nanocrystalline Hexagonal RMn<sub>1–<i>x</i></sub>Ti<sub><i>x</i></sub>O<sub>3</sub> (R = Ho, Dy) Open
Hexagonal manganites, RMnO3 (R = Sc, Y, Ho-Lu), are potential oxygen storage materials for air separation due to their reversible oxygen storage and release properties. Their outstanding ability to absorb and release oxygen at r…
View article: Oxygen Absorption in Nanocrystalline h-<i>R</i>MnO<sub>3</sub> (<i>R</i> = Y, Ho, Dy) and the Effect of Ti Donor Doping
Oxygen Absorption in Nanocrystalline h-<i>R</i>MnO<sub>3</sub> (<i>R</i> = Y, Ho, Dy) and the Effect of Ti Donor Doping Open
Hexagonal manganites, RMnO3 (R = Sc, Y, Ho-Lu), can reversibly store and release large quantities of oxygen at temperatures in the range of 150–400 °C. The oxygen storage properties can be tuned by combining different R3+ cations, aliovale…
View article: Electronic Structure and Surface Chemistry of Hexagonal Boron Nitride on HOPG and Nickel Substrates
Electronic Structure and Surface Chemistry of Hexagonal Boron Nitride on HOPG and Nickel Substrates Open
The effect of point defects and interactions with the substrate are shown by density functional theory calculations to be of significant importance for the structure and functional properties of hexagonal boron nitride (h-BN) films on high…
View article: Stabilizing the Cathode Interphase of LNMO using an Ionic‐liquid based Electrolyte
Stabilizing the Cathode Interphase of LNMO using an Ionic‐liquid based Electrolyte Open
The ionic liquid (IL)‐based electrolyte comprising 1.2 M lithium bis(fluorosulfonyl)imide (LiFSI) in N‐propyl‐N‐methylpyrrolidinium bis(fluorosulfonyl)imide (PYR 13 FSI) (ILE) has been evaluated as a suitable system for the high‐voltage ca…
View article: Charge Transport in Water–NaCl Electrolytes with Molecular Dynamics Simulations
Charge Transport in Water–NaCl Electrolytes with Molecular Dynamics Simulations Open
A systematic description of microscopic mechanisms is necessary to understand mass transport in solid and liquid electrolytes. From Molecular Dynamics (MD) simulations, transport properties can be computed and provide a detailed view of th…
View article: Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations
Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations Open
LAMMPS input-file, and log-files used in "Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations" DOI: 10.1021/acs.jpcb.2c08047