115 citations · 270 across the 12 of their papers we have counts for
13 papers
Ab Initio Investigation of Excited States and Absorption Spectra of Small Mercury Clusters (Hg)
Michal Novotný, František Karlický
We report a systematic \textit{ab initio} investigation of the excited states and absorption spectra of small mercury clusters (Hg). Benchmarking multi-reference c…
Unveiling the magnetic behavior of CN 2D material by defect creation, defect passivation, and transition metal adsorption
Taoufik Sakhraoui, František Karlický
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated th…
Predicting Fundamental Gaps of Chromium-Based 2D Materials Using GW Methods
Miroslav Kolos, František Karlický
Precise and accurate predictions of the two-dimensional (2D) material's fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, eva…
The effect of mixed termination composition in Sc, Ti, and V-based MXenes
Michal Novotný, Karolína Tkáčová, František Karlický
In this study, we investigate the effect of mixed surface terminations (F, O, OH) on the properties of MC MXenes (M = Sc, Ti, V). We explore how different compositions and pa…
MnC MXene Functionalized by Oxygen is a Semiconducting Antiferromagnet and Efficient Visible Light Absorber
Jiří Kalmár, František Karlický
Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresp…
Strain-Induced Changes of Electronic and Optical Properties of Zr-based MXenes
Jiří Kalmár, František Karlický
Zr-based MXenes recently attracted attention because of its experimental preparation showing temperature stability, mechanical strength, and promising energy, sensoric, and electro…