arXiv subjects

Adam Hassan Denawi

Publications and source records attributed to Adam Hassan Denawi.

3 recordsLinked to original sources

arXiv2025

The unexpected dewetting during growth of silicene flakes with dendritic pyramids

Silicene growth on graphene has emerged as a novel method for fabricating silicon-based van der Waals heterostructures. However, the silicene flakes produced in this manner are the result of an exotic growth mode characterized by metastable nanostructures with varying degrees of deviation from equilibrium, with large two-dimensional flakes surrounded by a rim that coexist with small 3D islands, and, at large deposits, thick dendritic pyramids separated by a denuded zone. In order to rationalize and control this growth, a model is derived that revisits the dewetting thermodynamics and considers generally ignored adsorption and step-edge energies. The model is investigated using kinetic Monte-Carlo simulations and mean-field rate equations, and implemented by close inspection of microscopy images. This model perfectly reproduces the experimental outcomes, unveiling an anomalous growth mode, and provides guidelines on experimental conditions for high-quality silicene growth.

cond-mat.mtrl-sci↗

arXiv2023

$GW$ density matrix to estimate self-consistent $GW$ total energy in solids

The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging objective that is not accomplished yet. However, it was shown recently that the linearized $GW$ density matrix permits a reliable prediction of the self-consistent $GW$ total energy for molecules [F. Bruneval et. al. J. Chem. Theory Comput. 17, 2126 (2021)] for which self-consistent $GW$ energies are available. Here we implement, test, and benchmark the linearized $GW$ density matrix for several solids. We focus on the total energy, lattice constant, and bulk modulus obtained from the $GW$ density matrix and compare our findings to more traditional results obtained within the random phase approximation (RPA). We conclude on the improved stability of the total energy obtained from the linearized $GW$ density matrix with respect to the mean-field starting point. We bring compelling clues that the RPA and the $GW$ density matrix total energies are certainly close to the self-consistent $GW$ total energy in solids if we use hybrid functionals with enriched exchange as a starting point.

physics.chem-ph↗

arXiv2023

Metal-organic kagome systems as candidates to study spin liquids, spin ice or the quantum anomalous Hall effect

We present the results of first-principle calculations using the Vienna Ab-initio Simulation Package (VASP) for a new class of organometallics labeled TM3C6O6 (TM =Sc, Ti, V, Cr, Fe, Co, Ni and Cu) in the form of planar, two-dimensional, periodic free-standing layers. These materials, which can be produced by on-surface coordination on metallic surfaces, have a kagome lattice of TM ions. Calculating the structural properties, we show that all considered materials have local magnetic moments in the ground state, but four of them (with Fe, Co, Ni and Cu) show spin-crossover behavior by changing the lattice constant, which could be valuable for possible epitaxy routes on various substrates. Surprisingly, we find a very large richness of electronic and magnetic properties, qualifying these materials as highly promising metal-organic topological quantum materials. We find semi-conductors with nearest-neighbor ferromagnetic (FM) or antiferromagnetic (AFM) couplings for V, and Sc and Cr, respectively, being of potential interest to study spin ice or spin liquids on the 2D kagome lattice. Other TM ion systems combine AFM couplings with metallic behavior (Ti, Fe and Ni) or are ferromagnetic kagome metals like Cu3C6O6 with symmetry protected Weyl crossings at the Fermi surface. For the latter compound, the spin orbit coupling is shown to be responsible for small gaps which should allow the observation of the quantum anomalous Hall effect (QAHE).

cond-mat.mtrl-sci↗