153 citations · 892 across the 22 of their papers we have counts for
22 papers
Informing spectral models for dense plasmas with K-edge absorption measurements of warm dense copper
T. Cordova, E. V. Marley, D. A. Chin +14
Warm dense matter remains a challenging regime to characterize experimentally and to model with predictive accuracy. Recent experimental platforms have been developed to generate,…
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…
Spectral-partitioned Kohn-Sham density functional theory
Babak Sadigh, Daniel Aberg, John Pask
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral dom…
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…
Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG
Christopher Linderälv, Daniel Åberg, Paul Erhart
Luminescence quenching via non-radiative recombination channels limits the efficiency of optical materials such as phosphors and scintillators and therefore has implications for co…
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…
Anharmonicity-induced isostructural phase transition of Zirconium under pressure
Elissaios Stavrou, Lin H. Yang, Per Soderlind +8
We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transi…
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,…
Crystal field calculations for transition metal ions by application of an opposing potential
Fei Zhou, Daniel Aberg
We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal field parameters of transition metal impurities in insulator hosts. Through cons…
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…
Quasi-particle spectra, absorption spectra, and excitonic properties of sodium iodide and strontium iodide from many-body perturbation theory
P. Erhart, A. Schleife, B. Sadigh +1
We investigate the basic quantum mechanical processes behind non-proportional response of scintillators to incident radiation responsible for reduced resolution. For this purpose,…
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd(1-x)Zn(x)Te alloys
Daniel Åberg, Paul Erhart, Vincenzo Lordi
We present a first principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in the semiconductor alloy…
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…
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…
Intrinsic point defects in aluminum antimonide
Daniel Åberg, Paul Erhart, Andrew J. Williamson +1
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimon…
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…
Extrinsic point defects in aluminum antimonide
Paul Erhart, Daniel Åberg, Vincenzo Lordi
We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using fir…