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115 papers · 1 filter
Variational approach to determine the properties of dislocations at finite deformation
István Groma
A generalised version of the continuum theory of curved dislocations describing the spatial and temporal evolution of the fields: statistically stored dislocation density, geometri…
From Mono- to Hexa-Interstitials: Computational Insights into Carbon Defects in Diamond
Nima Ghafari Cherati, Arsalan Hashemi, Ádám Gali
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical d…
Optical phonons as a testing ground for spin group symmetries
F. Schilberth, M. Kondákor, D. Ukolov +12
Lattice vibrations are highly sensitive to crystal symmetries and their changes across phase transitions. The latter can modify irreducible (co)representations and corresponding in…
Emissive perovskite quantum wires in robust nanocontainers
Bea Botka, Erzsébet Dodony, Gergely Németh +6
Light emissive nanostructures were prepared from boron nitride nanotubes (BNNTs) filled with inorganic lead halide perovskites. These one-dimensional nanocontainers provide a platf…
Energy-resolved tip-orbital fingerprint in scanning tunneling spectroscopy based on the revised Chen's derivative rule
Ivan Abilio, Krisztián Palotás
The revised Chen's derivative rule for electron tunneling is implemented to enable computationally efficient first-principles-based calculations of the differential conductance dI/…
Surface Chemistry-Driven Oxidation Mechanisms in TiCT MXenes
Bradlee J. McIntosh, Bence G. Márkus, Anna Nyáry +3
TiCT is a leading compound within the MXenes family and can find host in widespread applications. It is synthesized by selectively etching layers from the TiAlC…