463 citations · 894 across the 10 of their papers we have counts for
10 papers
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…
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…
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
Zheyong Fan, Yanzhou Wang, Penghua Ying +17
We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2…
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…