74 citations · 149 across the 12 of their papers we have counts for
9 papers · 1 filter
Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensembles
Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti +14
Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials…
Structure-Dependent Chemical Order Modification in Strained Alloy Nanoparticles
Yue Wang, Zibo Chen, Evropi Toulkeridou +2
Alloy nanoparticles (nanoalloys) exhibit tuneable physicochemical properties that depend sensitively on their atomic arrangement, making control over chemical ordering a central ch…
Nanoscale Phase Distribution Governs Exchange Bias in Multiphase Magnetic Nanoparticles
Murtaza Bohra, Stefanos Giaremis, Vidyadhar Singh +3
Exchange bias at ferromagnet-antiferromagnet interfaces underpins magnetic memory, spintronic devices, and nanoscale electromagnetic technologies, yet its behaviour in complex nano…
Order-disorder duality of high entropy alloys extends non-linear optics
Valentin A. Milichko, Ekaterina Gunina, Nikita Kulachenkov +21
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffecti…
Density functional description of long-range electron Coulomb interactions in bulk SnS
Stefanos Giaremis, Joseph Kioseoglou, Eleni Chatzikyriakou
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is s…
Decorated dislocations against phonon propagation for thermal management
Stefanos Giaremis, Joseph Kioseoglou, Mykola Isaiev +3
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach…
Ab initio investigation of the AlN:Er system
Th. Pavloudis, Valérie Brien, Joseph Kioseoglou
In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5 % is presented. The crystallographic localisation of the rar…
Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals
Eleni Chatzikyriakou, Padeleimon Karafiloglou, Joseph Kioseoglou
The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions w…
Impact of Screw and Edge Dislocation on the Thermal Conductivity of Nanowires and Bulk GaN
Konstantinos Termentzidis, Mykola Isaiev, Anastasiia Salnikova +3
We report on thermal transport properties of wurtzite GaN in the presence of dislocations, by using molecular dynamics simulations. A variety of isolated dislocations in a nanowire…