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

All posts, Publications, StudentsBy Miroslav Kolos 5. 5. 2023

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…

We are opening PhD position in an ab initio surface-molecule interaction project

All posts, Job offersBy Miroslav Kolos 20. 4. 2023

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Vladimír Kolesár and Matúš Dubecký published paper in JCTC

All posts, Publications, StudentsBy Miroslav Kolos 19. 2. 2023

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…

Lecture by Petr Jurečka

All posts, LecturesBy Miroslav Kolos 28. 1. 2023

Comparison of GW and FNDMC published in JCP

All posts, PublicationsBy Miroslav Kolos 18. 1. 2023

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…

Taoufik Sakhraoui and František Karlický have a new paper

All posts, PublicationsBy Miroslav Kolos 15. 11. 2022

Electronic nature transition and magnetism creation in vacancy defected Ti2CO2 MXene under biaxial strain: DFTB+U study. (ACS) Taoufik Sakhraoui, and František Karlický Abstract The structural, electronic, and magnetic properties of vacancy defect in Ti2CO2 MXene and the effect of strain have been investigated using the density functional tight-binding (DFTB) approach including spin-polarization with Hubbard onsite…

New publication in PCCP

All posts, PublicationsBy Miroslav Kolos 4. 11. 2022

Electronic and Optical Properties of III-V Binary 2D Semiconductors: How to Achieve High Precision from Accurate Many-Body Methods (RSC) Miroslav Kolos, and František Karlický Abstract Seven hexagonal 2D materials consisting of elements of the IIIA and VA group (BN, BP, BA, AlN, GaN, GaP, and GaAs) were theoretically studied using first-principles methods. Simultaneous convergence in…

New publication from our student Markéta Stachová

All posts, Publications, StudentsBy Miroslav Kolos 6. 10. 2022

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

All posts, Conferences, StudentsBy Miroslav Kolos 27. 9. 2022

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.