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…
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…
New publication from our student Markéta Stachová
Adsorption of atomic and molecular monolayers on Pt-supported graphene (Elsevier) Markéta Stachová, Matúš Dubecký, and František Karlický Abstract Adsorption energies of monolayers of noble gases (Ar, Kr, Xe) and small molecules (N, O, CO, CH, CH, and CH) on graphene supported by Pt(111) surface were computed by DFT, corrected for temperature and zero-point effects, and,…
František Karlický and two of our students presented their work at the 2022 E-MRS Fall Meeting
Conference name: The 2022 E-MRS Fall Meeting and Exhibit Dates: 19-21 September 2022 Place: Warsaw, Poland Topics: František Karlický: Optical gaps and excitons in semiconducting MXenes predicted by many-body methods. Jiří Kalmár: Magnetism in monolayer Mn2CO2 MXene. Nikola Macháčová: Many-body modeling of 2D materials-based van der Waals heterostructures.
Michal Novotný and Nilesh Kumar presented their research at PSI-K conference
Conference name: PSI-K 2022 conference Dates: 22-25 August 2022 Place: Lausanne, Switzerland Topics: Michal Novotný: Effect of terminal groups on layer cohesion in MXenes. Nilesh Kumar: Fundamental electronic and optical properties of Ti3C2O2 monolayer by many-body methods.