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High-Temperature ferromagnetism from site-selective filling in (Fe,Ni)GeTe
Tyler L. Werner, Jonathan T. Reichanadter, Xiang Chen +23
The discovery of high-temperature ferromagnetism in the metallic van der Waals (vdW) system FeGeTe has brought two-dimensional (2D) magnets into technologically relevant te…
Influence Functional Approach to Non-Perturbative Exciton Binding Renormalization from Phonons
Rohit Rana, Eric R. Heller, Antonios M. Alvertis +2
We construct a many-body model Hamiltonian to capture how phonons renormalize exciton binding as a function of temperature. By using the GW approximation and density functional per…
Enhanced Interlayer Coupling and Excitons in Twin-Stacked Two-Dimensional Magnetic CrSBr Bilayers
Sijia Ke, Yusuf Shaidu, Jeffrey B. Neaton
The degree of electronic coupling between individual layers in few-layer van der Waals heterostructures offers a route to engineer their magnetic, electronic, and optical functiona…
Discovery of a new weberite-type antiferroelectric: La3NbO7
Louis Alaerts, Jesse Schimpf, Xinyan Li +7
Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actu…
High-throughput computation of electric polarization in solids via Berry flux diagonalization
Abigail N. Poteshman, Francesco Ricci, Jeffrey B. Neaton
Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to comput…
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
Stephen E. Gant, Francesco Ricci, Guy Ohad +3
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have…
Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
Zui Tao, Jonah B. Haber, Jeffrey B. Neaton
We introduce the Wannier function decomposition of excitons (WFDX) method to quantify exciton localization in solids within the ab initio Bethe-Salpeter equation framework. By deco…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci +3
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tun…
Accurate Point Defect Energy Levels from Non-Empirical Screened Range-Separated Hybrid Functionals: the Case of Native Vacancies in ZnO
Sijia Ke, Stephen E. Gant, Leeor Kronik +1
We use density functional theory (DFT) with non-empirically tuned screened range-separated hybrid (SRSH) functionals to calculate the electronic properties of native zinc and oxyge…
Ultrafast Spontaneous Exciton Dissociation via Phonon Emission in BiVO
Stephen E. Gant, Antonios M. Alvertis, Christopher J. N. Coveney +3
Monoclinic bismuth vanadate (m-BiVO) is a promising indirect band gap semiconductor for photoelectrochemical water splitting, yet the characteristics of its low-lying photoexci…
Bright hybrid excitons in molecularly tunable bilayer crystals
Tomojit Chowdhury, Aurélie Champagne, Patrick Knüppel +8
Bilayer crystals, built by stacking crystalline monolayers, generate interlayer potentials that govern excitonic phenomena but are constrained by fixed covalent lattices and orient…
Theory of ab initio downfolding with arbitrary range electron-phonon coupling
Norm M. Tubman, Christopher J. N. Coveney, Chih-En Hsu +6
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, t…
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +4
Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such pr…
Molecular tuning of excitons in four-atom-thick hybrid bilayer crystals
Tomojit Chowdhury, Aurélie Champagne, Patrick Knüppel +6
Bilayer crystals, formed by stacking monolayers of two-dimensional (2D) crystals, create interlayer potentials that govern excitonic phenomena but are constrained by their fixed co…
Phonon screening of excitons in atomically thin semiconductors
Woncheol Lee, Antonios M. Alvertis, Zhenglu Li +4
Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently,…
Rearrangement collision theory of phonon-driven exciton dissociation
Christopher J. N. Coveney, Jonah B. Haber, Antonios M. Alvertis +2
Understanding the processes governing the dissociation of excitons to free charge carriers in semiconductors and insulators is of central importance for photovoltaic applications.…
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional
María Camarasa-Gómez, Stephen E. Gant, Guy Ohad +3
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier…
Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
Antonios M. Alvertis, David B. Williams-Young, Fabien Bruneval +1
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isol…
Exciton-phonon coupling induces new pathway for ultrafast intralayer-to-interlayer exciton transition and interlayer charge transfer in WS2-MoS2 heterostructure: a first-principles study
Yang-hao Chan, Mit H. Naik, Jonah B. Haber +4
Despite the weak, van-der-Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50fs timescal…
Phonon screening and dissociation of excitons at finite temperatures from first principles
Antonios M. Alvertis, Jonah B. Haber, Zhenglu Li +4
The properties of excitons, or correlated electron-hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is th…
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
Guy Ohad, Stephen E. Gant, Dahvyd Wing +6
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" plus Bethe-Salpeter equation (-BSE) approach, we compute optical band gaps and optical a…
Maximally-Localized Exciton Wannier Functions for Solids
Jonah B. Haber, Diana Y. Qiu, Felipe H. da Jornada +1
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons a…
Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials
María Camarasa-Gómez, Ashwin Ramasubramaniam, Jeffrey B. Neaton +1
The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened…