Thomas Olsen
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View article: Critical temperatures of two dimensional magnets beyond linear spin wave theory: application to CrI$_3$, MPS$_3$ (M=Ni, Mn, Fe) and CrSBr
Critical temperatures of two dimensional magnets beyond linear spin wave theory: application to CrI$_3$, MPS$_3$ (M=Ni, Mn, Fe) and CrSBr Open
Magnetic anisotropy is crucial for sustaining long range magnetic order in two-dimensional materials (2D) and must be taken into account by any approximate scheme for calculating critical temperatures. While 2D ferromagnets have received s…
View article: Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations
Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations Open
We screen 4784 stable monolayers (MLs) from the computational two-dimensional materials database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) compounds that should exhibit linear magnetoelectric (ME) effects. Us…
View article: Giant orbital magnetization in two-dimensional materials
Giant orbital magnetization in two-dimensional materials Open
Orbital magnetization typically plays a minor role in compounds where the magnetic properties are governed by transition metal elements. However, in some cases, the orbital magnetization may be fully unquenched, which can have dramatic con…
View article: Ground state magnetic structure of Mn3Sn
Ground state magnetic structure of Mn3Sn Open
We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to (Type III) rather than spins parallel to (Type IV). Density …
View article: Implementation of the magnetic force theorem for large-scale calculations of magnon bands: application to yttrium iron garnet
Implementation of the magnetic force theorem for large-scale calculations of magnon bands: application to yttrium iron garnet Open
We present an efficient implementation of the magnetic force theorem which allows for direct evaluation of exchange parameters in q-space. The exchange parameters are calculated directly from Bloch states and the implementation does not re…
View article: Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations
Fully characterized linear magnetoelectric response of 2D monolayers from high-throughput first-principles calculations Open
We screen 4784 stable monolayers from the Computational 2D Materials Database (C2DB) and identify 57 ferromagnetic (FM) and 67 antiferromagnetic (AFM) compounds that should exhibit linear magnetoelectric (ME) effects. Using density functio…
View article: Bilayer orthogonal ferromagnetism in CrTe2-based van der Waals system
Bilayer orthogonal ferromagnetism in CrTe2-based van der Waals system Open
View article: Predicting Néel temperatures in helimagnetic materials
Predicting Néel temperatures in helimagnetic materials Open
The critical temperature for magnetic order comprises a crucial property of any magnetic material and ranges from a few Kelvin in certain antiferromagnets to 1400 K in ferromagnetic Co. However, the prediction of critical temperatures base…
View article: Magnetoelectric behavior of breathing kagomé monolayers of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mtext>Nb</mml:mtext> <mml:mn>3</mml:mn> </mml:msub> <mml:msub> <mml:mtext>X</mml:mtext> <mml:mn>8</mml:mn> </mml:msub> <mml:mo>,</mml:mo> <mml:mtext>X</mml:mtext> <mml:mo>=</mml:mo> <mml:mo>(</mml:mo> <mml:mtext>Cl</mml:mtext> <mml:mo>,</mml:mo> <mml:mtext>Br</mml:mtext> <mml:mo>,</mml:mo> <mml:mtext>I</mml:mtext> <mml:mo>)</mml:mo> </mml:mrow> </mml:math> from first-principles calculations
Magnetoelectric behavior of breathing kagomé monolayers of from first-principles calculations Open
We apply density functional theory to explore the magnetoelectric (ME) properties of two-dimensional with X = (Cl,Br,I). These compounds have recently been proposed to exhibit coupled ferroelectric and ferromagnetic order leading…
View article: The 2D Materials Roadmap
The 2D Materials Roadmap Open
Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental …
View article: Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study Open
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) …
View article: Bilayer orthogonal ferromagnetism in CrTe$_2$-based van der Waals system
Bilayer orthogonal ferromagnetism in CrTe$_2$-based van der Waals system Open
Systems with pronounced spin anisotropy play a pivotal role in advancing magnetization switching and spin-wave generation mechanisms, which are fundamental for spintronic technologies. Quasi-van der Waals ferromagnets, particularly Cr$_{1+…
View article: Effect of Hubbard U corrections on the electronic and magnetic properties of 2D materials: A high-throughput study
Effect of Hubbard U corrections on the electronic and magnetic properties of 2D materials: A high-throughput study Open
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with th…
View article: Magnetoelectric behavior of breathing kagomé monolayers of $\mathrm{Nb}_3\mathrm{(Cl, Br, I)}_8$ from first-principles calculations
Magnetoelectric behavior of breathing kagomé monolayers of $\mathrm{Nb}_3\mathrm{(Cl, Br, I)}_8$ from first-principles calculations Open
We apply density functional theory to explore the magnetoelectric (ME) properties of two-dimensional $\mathrm{Nb}_3\mathrm{(Cl,Br,I)}_8$. These compounds have recently been proposed to exhibit coupled ferroelectric and ferromagnetic order …
View article: Orbital magnetization in two-dimensional materials from high-throughput computational screening
Orbital magnetization in two-dimensional materials from high-throughput computational screening Open
We calculate the orbital magnetization of 822 two-dimensional magnetic materials from the Computational 2D Materials Database (C2DB). For compounds containing 5 d elements we find orbital moments of the order of 0.3–0.5 , which poin…
View article: Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations Open
We report high throughput computational screening for magnetic ground state order in 2D materials. The workflow is based on spin spiral calculations and yields the magnetic order in terms of a two-dimensional ordering vector Q . We then in…
View article: Uncovering the Lowest Thickness Limit for Room-Temperature Ferromagnetism of Cr<sub>1.6</sub>Te<sub>2</sub>
Uncovering the Lowest Thickness Limit for Room-Temperature Ferromagnetism of Cr<sub>1.6</sub>Te<sub>2</sub> Open
Metallic ferromagnetic transition metal dichalcogenides have emerged as important building blocks for scalable magnetic and memory applications. Downscaling such systems to the ultrathin limit is critical to integrate them into technology.…
View article: Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">Mn</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>(P, As, Sb)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math> from first-principles calculations
Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)(P, As, Sb) from first-principles calculations Open
We report a comprehensive set of density functional theory calculations on\nthe family of layered antiferromagnetic manganese pnictides (Ba, Ca,\nSr)$\\mathrm{Mn}_2\\mathrm{(P, As, Sb)}_2$. We characterize all components to the\nlinear mag…
View article: Antiferromagnetism in two-dimensional materials: progress and computational challenges
Antiferromagnetism in two-dimensional materials: progress and computational challenges Open
We present a perspective on the status of antiferromagnetism in two-dimensional (2D) materials. Various types of spin-compensated orders are discussed and include non-collinear order, spin spirals and altermagnetism. Spin–orbit effects ult…
View article: Beyond the random phase approximation for calculating Curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3
Beyond the random phase approximation for calculating Curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3 Open
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties c…
View article: Two-dimensional altermagnets from high throughput computational screening: Symmetry requirements, chiral magnons, and spin-orbit effects
Two-dimensional altermagnets from high throughput computational screening: Symmetry requirements, chiral magnons, and spin-orbit effects Open
We present a high throughput computational search for altermagnetism in two-dimensional (2D) materials based on the Computational 2D Materials Database (C2DB). We start by showing that the symmetry requirements for altermagnetism in 2D are…
View article: Evidence for Electron-hole Crystals in a Mott Insulator
Evidence for Electron-hole Crystals in a Mott Insulator Open
Strongly correlated electrons enable the realization of a plethora of quantum states of matter, such as Wigner crystallization, fractional quantum Hall effect, and high-temperature superconductivity. When correlated electrons and holes are…
View article: GPAW: An open Python package for electronic structure calculations
GPAW: An open Python package for electronic structure calculations Open
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wav…
View article: Minority magnons and mode branching in monolayer Fe$_3$GeTe$_2$
Minority magnons and mode branching in monolayer Fe$_3$GeTe$_2$ Open
We predict the presence of minority magnons in monolayer Fe$_3$GeTe$_2$ using first principles calculations. Minority magnons constitute a new type of collective magnetic excitation which increase the magnetic moment -- contrary to ordinar…
View article: High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers
High-throughput computational stacking reveals emergent properties in natural van der Waals bilayers Open
View article: Two-dimensional altermagnets from high throughput computational screening: symmetry requirements, chiral magnons and spin-orbit effects
Two-dimensional altermagnets from high throughput computational screening: symmetry requirements, chiral magnons and spin-orbit effects Open
We present a high throughput computational search for altermagnetism in two-dimensional (2D) materials based on the Computational 2D Materials Database (C2DB). We start by showing that the symmetry requirements for altermagnetism in 2D are…
View article: Selenium and the role of defects for photovoltaic applications
Selenium and the role of defects for photovoltaic applications Open
We present first-principles calculations of the electronic properties of trigonal selenium with emphasis on photovoltaic applications. The band gap and optical absorption spectrum of pristine selenium is calculated from many-body perturbat…
View article: GPAW: An open Python package for electronic-structure calculations
GPAW: An open Python package for electronic-structure calculations Open
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wav…
View article: Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations Open
We report a detailed investigation of the magnetic order in 192 stable magnetic two-dimensional materials from the Computational 2D Materials Database having one magnetic atom in the unit cell. The calculations are based on a systematic wo…
View article: Imaging the electric field with x-ray diffraction microscopy
Imaging the electric field with x-ray diffraction microscopy Open
The properties of semiconductors and functional dielectrics are defined by their response in electric fields, which may be perturbed by defects and the strain they generate. In this work, we demonstrate how diffraction-based x-ray microsco…