A5083265089- Machine Learning in Materials Science
- Topological Materials and Phenomena
- Multiferroics and related materials
- Organic and Molecular Conductors Research
- Magnetic and transport properties of perovskites and related materials
- Advanced Condensed Matter Physics
- Magnetism in coordination complexes
- Physics of Superconductivity and Magnetism
- Photonic Crystals and Applications
- Quantum and electron transport phenomena
- 2D Materials and Applications
- Mechanical and Optical Resonators
- Advanced Chemical Physics Studies
- Computational Drug Discovery Methods
- Thermal Expansion and Ionic Conductivity
- Advanced Thermodynamics and Statistical Mechanics
- Atomic and Subatomic Physics Research
- Advanced NMR Techniques and Applications
- Surface Chemistry and Catalysis
- Electronic and Structural Properties of Oxides
- Metal-Organic Frameworks: Synthesis and Applications
- Terahertz technology and applications
- Cold Atom Physics and Bose-Einstein Condensates
- Magnetic properties of thin films
- Gyrotron and Vacuum Electronics Research
Chalmers University of Technology
2023-2025
Nordic Institute for Theoretical Physics
2018-2023
Stockholm University
2017-2022
KTH Royal Institute of Technology
2017-2022
Max Planck Institute of Microstructure Physics
2012-2020
Max Planck Society
2013-2015
We present an organic materials database (OMDB) hosting thousands of Kohn-Sham electronic band structures, which is freely accessible online at http://omdb.diracmaterials.org. The OMDB focus lies on structure, density states and other properties for purely organometallic compounds that are known to date. structures calculated using functional theory the crystal contained in Crystallography Open Database. web interface allows users retrieve with specified target non-trivial queries about...
Because of their tiny band gaps Dirac materials promise to improve the sensitivity for dark matter particles in sub-MeV mass range by many orders magnitude. We study several candidate and calculate expected rates scattering via light heavy photons as well photon absorption. A particular emphasis is placed on how distinguish a signal from background searching characteristic daily modulation signal, which arises directional anisotropic combination with rotation Earth. revisit previous...
Machine-learning models are capable of capturing the structure-property relationship from a dataset computationally demanding ab initio calculations. Over past two years, Organic Materials Database (OMDB) has hosted growing number calculated electronic properties previously synthesized organic crystal structures. The complexity crystals contained within OMDB, which have on average 82 atoms per unit cell, makes this database challenging platform for machine learning applications. In paper,...
High-intensity THz lasers allow for the coherent excitation of individual phonon modes. The ultrafast control emergent magnetism by means phonons opens up new tuning mechanisms functional materials. While theoretically predicted magnetic moments are tiny, recent experiments hint towards a significant magnetization in various To explain these phenomena, we derive coupling mechanism between angular momentum and electron spin. This introduces transient level splitting spin-up spin-down channels...
Using a first-principles Green's function approach we study magnetic properties of the binary tetradymite chalcogenides ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$, ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$, and ${\mathrm{Sb}}_{2}{\mathrm{Te}}_{3}$. The coupling between transition-metal impurities is long range, extends beyond quintuple layer, decreases with increasing number $d$ electrons per $3d$ atom. We find two main mechanisms for interaction in these materials: indirect exchange mediated by free...
The theoretical treatment of complex oxide structures requires a combination efficient methods to calculate structural, electronic, and magnetic properties, due special challenges such as strong correlations disorder. In terms multicode approach, this study combines various complementary first‐principles based on density functional theory exploit their specific strengths. Pseudopotential methods, known for giving reliable forces total energies, are used structural optimization. optimized...
Dynamical multiferroicity features entangled dynamic orders: fluctuating electric dipoles induce magnetization. Hence, the material with paraelectric fluctuations can develop magnetic signatures if dynamically driven. We identify KTaO3 (KTO) as a prime candidate for observation of dynamical multiferroicity. show that when KTO sample is exposed to circularly polarized laser pulse, induced ionic moments are order 5% nuclear magneton per unit cell. determine phonon spectrum using ab initio...
We present an ultrafast thermodynamics framework to model heat generation and entropy production in laser-driven ferromagnetic systems. By establishing a connection between the magnetic field strength of laser pulse magnetization dynamics, we time-dependent rates deduce associated dissipation epitaxial polycrystalline FeNi CoFeB thin films. Our theoretical predictions are validated by comparison experimental dynamics data, shedding light on thermodynamic processes picosecond timescales....
THz radiation allows for the controlled excitation of vibrational modes in molecules and crystals. We show that circular motion ions introduces inertial effects on electrons. In analogy to classical Coriolis centrifugal forces, these are spin-rotation coupling, field spin-orbit redshift. Depending phonon decay, persist various picoseconds after excitation. Potential boosting would make it a promising platform vibration-based control localized quantum states or chemical reaction...
Magnetic anisotropy and magnetization dynamics of rare earth Gd atoms dimers on Pt(111) Cu(111) were investigated with inelastic tunneling spectroscopy. The spin excitation spectra reveal that giant magnetic anisotropies lifetimes the excited states are nearly independent supporting surfaces cluster size. In combination theoretical calculations, we argue observed features caused by strongly localized character 4f electrons in clusters.
Dark Matter particles are commonly assumed to be weakly interacting massive (WIMPs) with a mass in the GeV TeV range. However, recent interest has shifted toward lighter WIMPs, which more difficult probe experimentally. A detection of sub‐GeV WIMPs will require use small gap materials sensors. Using estimates WIMP mass, we identify relevant target space (100 10 meV). Dirac Materials, class small‐ or zero‐gap materials, emerge as natural candidates for sensors detection. We propose...
Abstract Solid state compounds exhibiting multiple and coupled macroscopic orders, named multiferroics, represent a challenge for both theoretical experimental modern condensed-matter physics. Spins the electric polarisation in conventional magnetic ferroelectric materials can be manipulated on their fundamental timescales, by means of femtosecond laser pulses. In view resounding success popularity all-optical approach, it is only natural to wonder about application this scheme study...
Molecular crystals are difficult to model with accurate first-principles methods due large unit cells. On the other hand, modeling is required as polymorphs often differ by only 1 kJ/mol. Machine learning interatomic potentials promise provide accuracy of baseline a cost lower orders magnitude. Using existing databases density functional theory calculations for molecular and molecules, we train global machine potentials, usable any crystal. We test performance on experimental benchmarks show...
For a reliable fully-relativistic Korringa–Kohn–Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present extensive discussion on numerical solutions related differential equations by means standard methods for direct and integral equations. Our implementation tested exemplarily demonstrated spherically symmetric treatment Coulomb potential Mathieu to cover full-potential implementation. we include analytic asymptotic...
A data mining study of electronic Kohn-Sham band structures was performed to identify Dirac materials within the Organic Materials Database. Out that, three-dimensional organic crystal 5,6-bis(trifluoromethyl)-2-methoxy-$1H$-1,3-diazepine found host different Dirac-line nodes structure. From a group theoretical analysis, it is possible distinguish between occurring due twofold degenerate energy levels protected by monoclinic crystalline symmetry and accidental crossings topology The obtained...
We present the Mathematica group theory package GTPack providing about 200 additional modules to standard language. The content ranges from basic and representation more applied methods like crystal field theory, tight-binding plane-wave approaches capable for symmetry based studies in fields of solid-state physics photonics. is freely available via http://GTPack.org. designed be easily accessible by a complete Mathematica-style documentation, an optional input validation error strategy....
The phonon inverse Faraday effect describes the emergence of a dc magnetization due to circularly polarized phonons. In this work we present microscopic formalism for effect. is based on time-dependent second order perturbation theory and electron coupling. While our final equation general material independent, provide estimates effective magnetic field expected ferroelectric soft mode in oxide perovskite SrTiO_{3}. Our are consistent with recent experiments showing huge after coherent...
Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined data-mining techniques highly accelerated process in different areas during past years. The strength a data-driven approach for prediction lies narrowing down search space thousands to subset prospective candidates. Recently, open-access organic database OMDB was released...
The electronic structure of ${\mathrm{Pb}}_{1\ensuremath{-}x}{\mathrm{Sn}}_{x}\mathrm{Te}$ is studied by using the relativistic Korringa-Kohn-Rostoker Green function method in framework density functional theory. For all concentrations $x, {\mathrm{Pb}}_{1\ensuremath{-}x}{\mathrm{Sn}}_{x}\mathrm{Te}$ a direct semiconductor with narrow band gap. In contrast to pure lead telluride, tin telluride shows an inverted characteristic close Fermi energy. It will be shown that this particular property...
We combined the group theory and data mining approach within Organic Materials Database that leads to prediction of stable Dirac-point nodes electronic band structure 3-dimensional organic crystals. find a particular space $P2_12_12_1$ ($\#19$) is conducive Dirac formation. prove are consequence orthorhombic crystal structure. Within structure, two different kinds can be distinguished: 8-fold degenerate protected by crystalline symmetry 4-fold topology. Mining Database, we present...
We present the result of an \textit{ab initio} search for new Dirac materials among inverse perovskites. Our investigation is focused on less studied class lanthanide antiperovskites containing heavy $f$-electron elements in cation position. Some compounds have not yet been synthesized experimentally. computational approach based density functional theory calculations which account spin-orbit interaction and strong correlations atoms. find several promising candidates host bulk states close...
The ultrafast control of materials has opened the possibility to investigate non-equilibrium states matter with striking properties, such as transient superconductivity and ferroelectricity, magnetization demagnetization, well Floquet engineering. characterization thermodynamic properties within material is key for their design. Here, we develop stochastic thermodynamics laser-excited phonons. We calculate entropy production heat absorbed from experimental data single phonon modes driven...