140 citations · 965 across the 42 of their papers we have counts for
44 papers
Nanoscale origin of thermal anisotropy in monoclinic \texorpdfstring{-GaO}{beta-Ga2O3}
Kai Xu, Shuo Zhao, Luca Sung-Min Choi +19
Monoclinic -GaO is a promising ultra-wide-bandgap semiconductor for power electronics, but its low and anisotropic thermal conductivity limits heat removal, making it a…
Twin Domains in Van der Waals Quaternary Oxides
Dorothée S. Mader, Niels Brumby, Xiaosheng Yang +10
Optical anisotropy is the basis for many intriguing phenomena in van der Waals materials, including hyperbolic polaritons and extreme birefringence. Stacking and twisting van der W…
General-purpose LLMs as Constrained Crystal Composition Generators
Hedda Oschinski, Maximilian L. Ach, Konstantin S. Jakob +2
The targeted discovery of inorganic materials remains challenging due to the vastness of compositional design spaces and the high cost of exhaustive screening. Task-specific genera…
Spectral tuning of hyperbolic shear polaritons in monoclinic gallium oxide via isotopic substitution
Giulia Carini, Mohit Pradhan, Elena Gelzinyte +26
Hyperbolic phonon polaritons - hybridized modes arising from the ultrastrong coupling of infrared light to strongly anisotropic lattice vibrations in uniaxial or biaxial polar crys…
Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
Jingkai Quan, Nikita Rybin, Matthias Scheffler +1
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's tr…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Full Crystallographic Imaging of Hexagonal Boron Nitride Monolayers with Phonon-Enhanced Sum-Frequency Microscopy
Niclas S. Mueller, Alexander P. Fellows, Ben John +13
Hexagonal boron nitride (hBN) is an important 2D material for van der Waals heterostructures, single photon emitters, and infrared nanophotonics. The optical characterization of mo…
Advancing our Understanding of Optoionic Effects for the Design of Solar Batteries: A Theoretical Perspective
Matteo Rinaldi, Matthias Kick, Karsten Reuter +1
Optoionics, a promising new field that aims at controlling ion dynamics using light, links photovoltaic power generation with electrochemical charge storage. This has the potential…
Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model
Elia Stocco, Christian Carbogno, Mariana Rossi
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable…
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
Connor L. Box, Reinhard J. Maurer, Honghui Shang +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional…
Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach
Christian Carbogno, Nikita Rybin, Sara Panahian Jand +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of polarization, Born…
Temperature-dependent Electronic Spectral Functions from Band-Structure Unfolding
Jingkai Quan, Min-Ye Zhang, Nikita Rybin +5
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state phys…
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning
Kisung Kang, Thomas A. R. Purcell, Christian Carbogno +1
Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By traini…
Carrier Mobility of Strongly Anharmonic Materials from First Principles
Jingkai Quan, Christian Carbogno, Matthias Scheffler
First-principle approaches for phonon-limited electronic transport are typically based on many-body perturbation theory and transport equations. With that, they rely on the validit…
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Sebastian Kokott, Florian Merz, Yi Yao +6
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
Sheng Bi, Christian Carbogno, Igor Ying Zhang +1
Semilocal density-functional approximations (DFAs), including the state-of-the-art SCAN functional, are plagued by the self-interaction error (SIE). While this error is explicitly…
Spontaneous polarization in NaNbO film on NdGaO and DyScO substrates
Kisung Kang, Saud Bin Anooz, Jutta Schwarzkopf +1
Pure NaNbO is an antiferroelectric material at room temperature that irreversibly transforms to a ferroelectric polar state when subjected to an external electrical field or…
On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials
Shuaihua Lu, Luca M. Ghiringhelli, Christian Carbogno +2
Machine-learning (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer…
Heat flux for semi-local machine-learning potentials
Marcel F. Langer, Florian Knoop, Christian Carbogno +2
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and car…
Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli +3
The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ult…
Anharmonicity in Thermal Insulators: An Analysis from First Principles
Florian Knoop, Thomas A. R. Purcell, Matthias Scheffler +1
The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators…
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
Florian Knoop, Matthias Scheffler, Christian Carbogno
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In th…
Shared Metadata for Data-Centric Materials Science
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau +32
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps r…