Paul Erhart

2023

Phase Transitions in Inorganic Halide Perovskites from Machine-Learned Potentials

2023

The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics

2023

Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations

2023

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites

The Wulff construction goes low-symmetry

2023

Electrostatic Boundary Conditions and (Electro)chemical Interface Stability

2022

Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H

2022

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

2022

Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3

2022

Strategic Optimization of the Electronic Transport Properties of Pseudo-Ternary Clathrates

2022

High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment

2022

Hot-Carrier Transfer across a Nanoparticle-Molecule Junction: The Importance of Orbital Hybridization and Level Alignment

2022

Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen

GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations

2021

Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling

2021

Relating atomic energy, radius and electronegativity through compression

2021

Exciton landscape in van der Waals heterostructures

2021

Extremely anisotropic van der Waals thermal conductors

2021

Storing energy with molecular photoisomers

2021

Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations

2021

Dynasor - A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations

2021

A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd–Au–H

2021

Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures

2021

WulffPack: A Python package for Wulff constructions

2021

Order-Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties

2021

Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16- xGe30

2021

Vitrification of octonary perylene mixtures with ultralow fragility

2021

Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride

2021

First-Principles Study of Order-Disorder Transitions in Pseudobinary Clathrates

2021

Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties

2021

To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule

2021

Hydrogen-driven surface segregation in Pd alloys from atomic-scale simulations

2021

Luminescence Quenching via Deep Defect States: A Recombination Pathway via Oxygen Vacancies in Ce-Doped YAG

Non-Bonded Radii of the Atoms Under Compression

2020

Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces

2020

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals

2020

A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications

2020

Efficient construction of linear models in materials modeling and applications to force constant expansions

2020

Computational assessment of the efficacy of halides as shape-directing agents in nanoparticle growth

2020

Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure

2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

2020

Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation

2020

Tunable Phases of Moiré Excitons in van der Waals Heterostructures

Local vibrational modes of Si vacancy spin qubits in SiC

Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption

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

2019

Interlayer exciton dynamics in van der Waals heterostructures

Direct hot-carrier transfer in plasmonic catalysis

Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces

New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?

2019

A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores

The Hiphive Package for the Extraction of High-Order Force Constants by Machine Learning

ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions

Balancing Scattering Channels: A Panoscopic Approach toward Zero Temperature Coefficient of Resistance Using High-Entropy Alloys

2019

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling

Energy level alignment of Cu(In, Ga)(S, Se)(2) absorber compounds with In2S3, NaIn5S8, and CuIn5S8Cd-free buffer materials

Effect of local chemistry and structure on thermal transport in doped GaAs

Impact of strain on the excitonic linewidth in transition metal dichalcogenides

Solvent effects on the absorption profile, kinetic stability, and photoisomerization process of the norbornadiene-quadricyclanes system

2019

Vibrationally induced color shift tuning of photoluminescence in Ce³⁺-doped garnet phosphors

Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5 d-4 f Transitions

Exciton broadening and band renormalization due to Dexter-like intervalley coupling

2018

Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times

Norbornadiene-Based Photoswitches with Exceptional Combination of Solar Spectrum Match and Long-Term Energy Storage

Liquid Norbornadiene Photoswitches for Solar Energy Storage

2018

Electric-field-controlled reversible order-disorder switching of a metal tip surface

2018

Inverted valley polarization in optically excited transition metal dichalcogenides

Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic-Scale Simulations: The Competition between Bulk, Surface, and Strain

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides

2017

Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations

libvdwxc: a library for exchange-correlation functionals in the vdW-DF family

2017

Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals

2017

Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size

Understanding Chemical Ordering in Intermetallic Clathrates from Atomic Scale Simulations

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations

2017

Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Atomicrex-a general purpose tool for the construction of atomic interaction models

2016

Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3

2016

The role of interstitial binding in radiation induced segregation in W-Re alloys

2016

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation

Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations

2016

Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage

2016

Thermal transport in van der Waals solids from first-principles calculations

2016

Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage

Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties

2016

Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold

2015

First-principles study of codoping in lanthanum bromide

2015

High-entropy alloys as high-temperature thermoelectric materials

A first-principles investigation of interstitial defects in dilute tungsten alloys

2015

Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate

2015

Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces

2015

High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells

2015

Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators

Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study

Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids

2014

Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations

2014

Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields

Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution

Molecular dynamics simulations of shock-induced plasticity in tantalum

Additional Article Notification: Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups

2014

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI2 from many-body perturbation theory

Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups

Intrinsic energy band alignment of functional oxides

2014

Efficacy of the DFT plus U formalism for modeling hole polarons in perovskite oxides

2013

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys

2013

Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations

Energy Band Alignment between Anatase and Rutile TiO2

2013

Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations

2013

Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in alpha-Fe

2012

Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations

2012

A first-principles study of helium storage in oxides and at oxide-iron interfaces

2012

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys

Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields

2012

Calculation of excess free energies of precipitates via direct thermodynamic integration across phase boundaries