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cond-mat.mtrl-sci2025
Thermal Conductivity Limits of MoS and MoSe: Revisiting High-Order Anharmonic Lattice Dynamics with Machine Learning Potentials
Tugbey Kocabas, Murat Keceli, Tanju Gurel +2
Group-VI transition metal dichalcogenides (TMDs), MoS and MoSe, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, ma…
cond-mat.mtrl-sci2025
Strain-tuned magnetoelectric properties of monolayer NiX (X = I, Br): a first-principles analysis
Ali Ghojavand, Cem Sevik, Milorad V. MiloÅ¡eviÄ
Using \textit{ab initio} methodology, we reveal a strain-mediated approach to precisely tune the magnetoelectric coupling and spin-driven emergent polarization of NiX (X = I, B…
cond-mat.mtrl-sci2025
Machine-Learning Interatomic Potential for Twisted Hexagonal Boron Nitride: Accurate Structural Relaxation and Emergent Polarization
Wilson Nieto Luna, Robin Smeyers, Cem Sevik +2
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moiré bilayers, twisting or heterostr…