Paul Erhart
Paul Erhart graduated from Technische Universität Darmstadt (Germany) in 2006. Starting in 2007 he was first a post-doctoral researcher and later a staff member at Lawrence Livermore National Laboratory in California (USA). He joined the faculty at the Department of Physics at Chalmers in 2011.
Showing 141 publications
Defect-assisted reversible phase transition in mono- and few-layer ReS<sub>2</sub>
Advanced materials provide solutions towards a sustainable world
Understanding Correlations in BaZrO<inf>3</inf>: Structure and Dynamics on the Nanoscale
GPAW: An open Python package for electronic structure calculations
Direct, Indirect, and Self-Trapped Excitons in Cs<inf>2</inf>AgBiBr<inf>6</inf>
Tailoring Hot-Carrier Distributions of Plasmonic Nanostructures through Surface Alloying
Construction and Sampling of Alloy Cluster Expansions—A Tutorial
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites
General-purpose machine-learned potential for 16 elemental metals and their alloys
calorine: A Python package for constructing and sampling neuroevolution potential models
Phonon-Bottleneck Enhanced Exciton Emission in 2D Perovskites
Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
The Wulff construction goes low-symmetry
Phase Transitions in Inorganic Halide Perovskites from Machine-Learned Potentials
Electrostatic Boundary Conditions and (Electro)chemical Interface Stability
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study
Relating atomic energy, radius and electronegativity through compression
Extremely anisotropic van der Waals thermal conductors
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Exciton landscape in van der Waals heterostructures
First-Principles Study of Order-Disorder Transitions in Pseudobinary Clathrates
Investigating the Chemical Ordering in Quaternary Clathrate Ba₈AlₓGa₁₆₋ₓGe₃₀
Storing energy with molecular photoisomers
Vitrification of octonary perylene mixtures with ultralow fragility
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride
Hydrogen-driven surface segregation in Pd alloys from atomic-scale simulations
Order-Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties
WulffPack: A Python package for Wulff constructions
Non-Bonded Radii of the Atoms Under Compression
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure
Small Electron Polarons in CsPbBr₃: Competition between Electron Localization and Delocalization
Tunable Phases of Moiré Excitons in van der Waals Heterostructures
Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation
Computational assessment of the efficacy of halides as shape-directing agents in nanoparticle growth
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Local vibrational modes of Si vacancy spin qubits in SiC
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications
Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces
Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors
Thermal conductivity in intermetallic clathrates: A first-principles perspective
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg₂Si₁₋ₓSnₓ Alloys
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Direct hot-carrier transfer in plasmonic catalysis
Effect of local chemistry and structure on thermal transport in doped GaAs
ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions
Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption
Interlayer exciton dynamics in van der Waals heterostructures
Impact of strain on the excitonic linewidth in transition metal dichalcogenides
The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling
Exciton broadening and band renormalization due to Dexter-like intervalley coupling
Liquid Norbornadiene Photoswitches for Solar Energy Storage
Electric-field-controlled reversible order-disorder switching of a metal tip surface
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
Inverted valley polarization in optically excited transition metal dichalcogenides
Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations
libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Atomicrex-a general purpose tool for the construction of atomic interaction models
Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO₃
Thermal transport in van der Waals solids from first-principles calculations
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations
Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage
The role of interstitial binding in radiation induced segregation in W-Re alloys
High-entropy alloys as high-temperature thermoelectric materials
Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate
A first-principles investigation of interstitial defects in dilute tungsten alloys
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids
High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells
First-principles study of codoping in lanthanum bromide
Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces
Molecular dynamics simulations of shock-induced plasticity in tantalum
Intrinsic energy band alignment of functional oxides
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields
Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides
Energy Band Alignment between Anatase and Rutile TiO2
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations
A first-principles study of helium storage in oxides and at oxide-iron interfaces
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
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Showing 12 research projects
Strong-Coupling for Optimal Plasmon-Catalysis
Hydrogen trapping by carbides in steel
Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations
Towards nanoscale reality in plasmonic hot-carrier generation (RealNanoPlasmon)
Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Modelling Charge and Heat Transport in 2D-materials based Composites (MECHANIC)
Nanolegeringar för plasmoniska tillämpningar
Computational Materials Design Of Transport Properties
Atomic Scale Modeling of Concentrated Multi-Component Alloys (ATMODALLOY)
Atomic Scale Modeling of Concentrated Multi-Component Alloys