Taoufik Sakhraoui presented his work at EMRS spring meeting
Conference name: European Materials Research Society 2023 Spring Meeting Dates: 29 May – 2 June 2023 Place: Strasbourg, France Topic: DFTB study on mixed functionalized MXene
Karolína Tkáčova and Jiří Kalmár defended their master theses, congratulation!
Karolína’s Thesis Topic: The effect of surface terminations on the properties and reactivity of 2D transitional metal carbides Abstract: Vanadium carbides (V2CTx) are relatively poorly explored 2D materials. Due to the promising properties of vanadium in Mxenes, we performed calculations of cohesion energies, BDE (bond dissociation energy), dissociation energy, work function, band structure and charge…
Nikola Macháčová defended her bachelor thesis, congratulations!
Topic: Electronic and optical properties of 2D metal carbide-based heterostructure Abstract: This study investigates the electronic and optical properties of two chosen MXene-based van der Waals heterostructures. Selected advanced ab initio methods can effectively account for the excitonic effect, which is essential for the absorption spectra of 2D materials. We used such methods to obtain…
Taoufik Sakhraoui published a new scientific article
Effect of vacancy defect and strain on the structural, electronic and magnetic properties of carbon nitride 2D monolayers by DFTB method (IOP) Taoufik Sakhraoui Abstract We investigate the electronic and magnetic properties of C$_{\mathrm{n}}$N$_{\mathrm{m}}$ (C6N6, C2N, C3N and C3N4) using density functional tight-binding (DFTB) method. We find that these compounds are dynamically stable and their…
Prediction of unusual exciton insulator phase of oxygen-terminated Ti3C2 MXene just appeared in APL by our Ph.D. Student N. Kumar and F. Karlický
Oxygen-terminated Ti3C2 MXene as an excitonic insulator. (AIP) Nilesh Kumar and František Karlický Abstract Excitonic insulators originate from the formation of bound excitons (electron–hole pairs) in semiconductors and provide a solid-state platform for quantum many-boson physics. We determined the excitonic insulator phase of Ti3C2O2 monolayer from its indirect quasiparticle band structure and from the precise…
Vladimír Kolesár and Matúš Dubecký published paper in JCTC
Accuracy of Noncovalent Interactions Involving d-Elements by the 1-Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials (ACS) Vladimír Kolesár and Matúš Dubecký Abstract A critical assessment of effective core potential (ECP)-based single-determinant (SD) fixed-node diffusion quantum Monte Carlo (FNDMC) accuracy in prototypical noncovalent closed-shell systems involving d-elements is presented. Careful analysis of biases…
Comparison of GW and FNDMC published in JCP
Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods (AIP) Matúš Dubecký, Stanislav Minárik, and František Karlický Abstract Sc2C(OH)2 is a prototypical non-magnetic member of MXenes, a promising transition-metal-based 2D materials family, with a direct band gap. We provide here benchmark of its fundamental gap ∆ obtained from many-body GW and fixed-node diffusion Monte Carlo…