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Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr and MAPbI
Erik Fransson, J. Magnus Rahm, Julia Wiktor +1
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degr…
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures
Leonard C. Nielsen, Paul Erhart, Manuel Guizar-Sicairos +1
The development of small-angle scattering tensor tomography has enabled the study of anisotropic nanostructures in a volume-resolved manner. It is of great value to have reconstruc…
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Julia Wiktor, Erik Fransson, Dominik Kubicki +1
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge…
Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering
Fredrik Eriksson, Erik Fransson, Christopher Linderälv +2
It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve an extreme anisotropy in the lattice thermal conductivity (LTC), which is for example of…
Phase transitions in inorganic halide perovskites from machine learning potentials
Erik Fransson, Julia Wiktor, Paul Erhart
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials…
Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites
Erik Fransson, Petter Rosander, Fredrik Eriksson +3
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle pictu…
The moiré potential in twisted transition metal dichalcogenide bilayers
Christopher Linderälv, Joakim Hagel, Samuel Brem +2
Moiré superlattices serve as a playground for emerging phenomena, such as localization of band states, superconductivity, and localization of excitons. These superlattices are larg…
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment
Christopher Linderälv, J. Magnus Rahm, Paul Erhart
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated pr…
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen
Pernilla Ekborg-Tanner, J. Magnus Rahm, Victor Rosendal +4
Pd nanoalloys show great potential as hysteresis-free, reliable hydrogen sensors. Here, a multi-scale modeling approach is employed to determine optimal conditions for optical hydr…
Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd-H
J. Magnus Rahm, Joakim Löfgren, Paul Erhart
The thermodynamics of phase transitions between phases that are size-mismatched but coherent differs from conventional stress-free thermodynamics. Most notably, in open systems suc…
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H
J. Magnus Rahm, Joakim Löfgren, Erik Fransson +1
Due to their ability to reversibly absorb/desorb hydrogen without hysteresis, Pd--Au nanoalloys have been proposed as materials for hydrogen sensing. For sensing, it is important t…
Photoluminescence Lineshapes for Color Centers in Silicon Carbide from Density Functional Theory Calculations
Arsalan Hashemi, Christopher Linderalv, Arkady V. Krasheninnikov +3
Silicon carbide with optically and magnetically active point defects offers unique opportunities for quantum technology applications. Since interaction with these defects commonly…
DYNASOR -- A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations
Erik Fransson, Mattias Slabanja, Paul Erhart +1
Perturbative treatments of the lattice dynamics are widely successful for many crystalline materials, their applicability is, however, limited for strongly anharmonic systems, meta…
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…
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride
Christopher Linderälv, Witlef Wieczorek, Paul Erhart
Color centers in h-BN are among the brightest emission centers known yet the origins of these emission centers are not well understood. Here, using first-principles calculations in…
A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth
Joakim Löfgren, J. Magnus Rahm, Joakim Brorsson +1
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a…
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Erik Fransson, Paul Erhart
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessa…
Effect of local chemistry and structure on thermal transport in doped GaAs
Ashis Kundu, Fabian Otte, Jesús Carrete +4
Using a first-principles approach, we analyze the impact of \textit{DX} centers formed by S, Se, and Te dopant atoms on the thermal conductivity of GaAs. Our results are in good ag…
Structurally driven asymmetric miscibility in the phase diagram of W-Ti
Mattias Ångqvist, J. Magnus Rahm, Leili Gharaee +1
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computation…
Efficient construction of linear models in materials modeling and applications to force constant expansions
Erik Fransson, Fredrik Eriksson, Paul Erhart
Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression an…
icet - A Python library for constructing and sampling alloy cluster expansions
Mattias Ångqvist, William A. Muñoz, J. Magnus Rahm +5
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampl…
The hiphive package for the extraction of high-order force constants by machine learning
Fredrik Eriksson, Erik Fransson, Paul Erhart
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite d…
Thermal conductivity in intermetallic clathrates: A first principles perspective
Daniel O. Lindroth, Joakim Brorsson, Erik Fransson +3
Inorganic clathrates such as BaGaGe and BaAlSi commonly exhibit very low thermal conductivities. A quantitative computational description of t…
Electric field-controlled reversible order-disorder switching of a metal tip surface
Ludvig de Knoop, Mikael Juhani Kuisma, Joakim Löfgren +5
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic structure at ambient temp…