385 citations · 1.7k across the 30 of their papers we have counts for
27 papers · 1 filter
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
Stefano Falletta, Jennifer Coulter, Joel B. Varley +4
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neut…
Score-based denoising for atomic structure identification
Tim Hsu, Babak Sadigh, Nicolas Bertin +4
We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iterat…
Ab initio calculations for void swelling bias in and -plutonium
Babak Sadigh, Per Söderlind, Nir Goldman +1
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction…
Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields
Nir Goldman, Kyoung Eun Kweon, Babak Sadigh +8
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard D…
Self-Supervised Learning and Prediction of Microstructure Evolution with Recurrent Neural Networks
Kaiqi Yang, Yifan Cao, Youtian Zhang +4
Microstructural evolution is a key aspect of understanding and exploiting the structure-property-performance relation of materials. Modeling microstructure evolution usually relies…
Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
Fei Zhou, Babak Sadigh, Daniel Aberg +2
We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacem…
Universal scaling of the electronic and the elastic energies of small polarons revealed by high-throughput first-principles calculations
Fei Zhou, Babak Sadigh, Daniel Aberg
Formation of self-trapped holes (STH) in a comprehensive list of scintillator materials, including halides and chalcogenides, are studied using an accurate and computationally effi…
Ab-initio prediction of fast non-equilibrium transport of nascent polarons in SrI: A key to high-performance scintillation
Fei Zhou, Babak Sadigh, Paul Erhart +1
The excellent light yield proportionality of europium-doped strontium iodide (SrI:Eu) has resulted in state-of-the-art -ray detectors with remarkably high energy resolution,…
A first-principles study of co-doping in lanthanum bromide
Paul Erhart, Babak Sadigh, André Schleife +1
Co-doping of Ce-doped LaBr with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism…
Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations
Daniel Åberg, Babak Sadigh, André Schleife +1
It was recently shown that the energy resolution of Ce-doped LaBr scintillator radiation detectors can be crucially improved by co-doping with Sr, Ca, or Ba. Here we outline a…
Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides
Paul Erhart, Andreas Klein, Daniel Åberg +1
We investigate the formation of self-trapped holes (STH) in three prototypical perovskites (SrTiO3, BaTiO3, PbTiO3) using a combination of density functional theory (DFT) calculati…
A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators
Babak Sadigh, Paul Erhart, Daniel Åberg
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional the…
Free energy generalization of the Peierls potential in iron
Mark Gilbert, Paul Schuck, Babak Sadigh +1
In body-centered cubic (bcc) crystals, screw dislocations exhibit high intrinsic lattice friction as a consequence of their non-planar core structure, which results in…
Thermodynamic and mechanical properties of copper precipitates in alpha-iron from atomistic simulations
Paul Erhart, Jaime Marian, Babak Sadigh
The Fe-Cu system has attracted much attention over the last several decades due to its technological importance as a model alloy for Cu steels. In spite of these efforts several as…
Low-temperature criticality of martensitic transformations of Cu nanoprecipitates in α-Fe
Paul Erhart, Babak Sadigh
Nanoprecipitates form during nucleation of multiphase equilibria in phase segregating multicomponent systems. In spite of their ubiquity, their size-dependent physical chemistry, i…
Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys
B. Sadigh, P. Erhart, A. Stukowski +1
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can r…
Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
Daniel Åberg, Babak Sadigh, Paul Erhart
Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle i…
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
Babak Sadigh, Paul Erhart
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular fo…
A scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
Babak Sadigh, Paul Erhart, Alexander Stukowski +3
We present an extension of the semi-grandcanonical (SGC) ensemble that we refer to as the variance-constrained semi-grandcanonical (VC-SGC) ensemble. It allows for transmutation Mo…
Pressure-induced phase transition in the electronic structure of palladium nitride
Daniel Åberg, Paul Erhart, Jonathan Crowhurst +3
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite…
Short-range order and precipitation in Fe-rich Fe-Cr alloys: Atomistic off-lattice Monte Carlo simulations
Paul Erhart, Alfredo Caro, Magdalena Serrano de Caro +1
Short-range order (SRO) in Fe-rich Fe-Cr alloys is investigated by means of atomistic off-lattice Monte Carlo simulations in the semi-grand canonical ensemble using classical inter…
Are there stable long-range ordered Fe(1-x)Cr(x) compounds?
Paul Erhart, Babak Sadigh, Alfredo Caro
The heat of formation of Fe-Cr alloys undergoes an anomalous change of sign at small Cr concentrations. This observation raises the question whether there are intermetallic phases…
Thermodynamic ground states of platinum metal nitrides
Daniel Åberg, Babak Sadigh, Jonathan Crowhurst +1
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the…
The Urbach tail in silica glass from first principles
Babak Sadigh, Paul Erhart, Daniel Åberg +3
We present density-functional theory calculations of the optical absorption spectra of silica glass for temperatures up to 2400 K. The calculated spectra exhibit exponential tails…