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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…
Strain-tuned magnetoelectric properties of monolayer NiX (X = I, Br): a first-principles analysis
Ali Ghojavand, Cem Sevik, Milorad V. Milošević
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…
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 heterostru…
Surface termination dependence of electronic and optical properties in TiCO MXene monolayers
Zafer Kandemir, Engin Torun, Fulvio Paleari +2
Two-dimensional (2D) MXenes are a rapid growing family of 2D materials with rich physical and chemical properties where their surface termination plays an essential role. Among the…
Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials
Mohammad Khazaei, Vei Wang, Cem Sevik +3
Recently, a group of MAX phases, (MoY)AlC, (MoSc)AlC, (WSc)AlC, (WY)AlC, and (VZr)$_…
Piezoelectricity in two-dimensional materials: a comparative study between lattice dynamics and ab-initio calculations
K. H. Michel, D. Cakır, C. Sevik +1
Elastic constant C_{11} and piezoelectric stress constant e_{1,11} of two-dimensional (2D) dielectric materials comprising h-BN, 2H MoS2 and other transition metal dichalcogenides…