arXiv subjects

Vojtěch Chlan

Publications and source records attributed to Vojtěch Chlan.

4 recordsLinked to original sources

arXiv2026

Structural and chemical disorder in Ni$_2$MnGa Heusler alloy investigated by nuclear magnetic resonance

The local environment of Mn atoms in stoichiometric Ni-Mn-Ga Heusler alloys was investigated using Nuclear Magnetic Resonance (NMR) and interpreted with the help of Density Functional Theory (DFT) methods. In cubic austenite, the significant amount of structural defects was observed in \mn NMR experiments and interpreted using DFT calculations as individual antisite defects or defects accompanying anti-phase boundaries. Combined NMR and DFT analysis provides a consistent microscopic description of local disorder in Ni-Mn-Ga.

cond-mat.mtrl-sci↗

arXiv2023

Electronic structure of CrO$_2$ probed by NMR and DFT

Electronic structure of ferromagnetic half-metal CrO$_2$ was studied by means of 53Cr nuclear magnetic resonance (NMR) spectroscopy and density functional theory (DFT). The measured NMR spectrum consists of three distinct spectral lines and is interpreted as a triplet arising due to electric quadrupole interaction. The observed NMR parameters agree well with those obtained from electronic structure calculations, corresponding to the presence of Cr$^{4+}$ with fully occupied localized dxy singlet and partially occupied degenerated dxz and dyz states, as required by ferromagnetic double exchange mechanism. With high accuracy the orbital occupations and valence states of all Cr atoms within the CrO$_2$ structure are found uniform.

cond-mat.mtrl-sci↗

arXiv2022

Orientation and dynamics of water molecules in beryl

Behavior of individual molecules of normal and heavy water in beryl single crystals was studied by $^1$H and $^2$H nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra we deduce that type-I water molecules embedded in the beryl voids are oriented quite differently from the view established in the literature. Namely, contrary to earlier assumptions, their H-H lines deviate by about 18$^\circ$ from the hexagonal axis. We suggest that this is due to the molecules attaching to the oxygen atoms forming the beryl structural voids by a hydrogen bond. Our analysis shows that the molecules perform two types of movement: (i) rapid librations around the axis of the hydrogen bond, and (ii) less frequent orientational jumps among the twelve possible binding sites in the beryl voids. The frequencies of the librational motions are evaluated from a simple thermodynamic model, providing a good quantitative agreement with the frequencies of librations from optical experiments reported earlier.

physics.chem-ph↗

arXiv2019

Unusual $^{209}$Bi NMR quadrupole effects in topological insulator Bi$_2$Se$_3$

Three-dimensional topological insulators are an important class of modern materials, and a strong spin-orbit coupling is involved in making the bulk electronic states very different from those near the surface. Bi$_2$Se$_3$ is a model compound, and $^{209}$Bi NMR is employed here to investigate the bulk properties of the material with focus on the quadrupole splitting. It will be shown that this splitting measures the energy band inversion induced by spin-orbit coupling in quantitative agreement with first-principle calculations. Furthermore, this quadrupole interaction is very unusual as it can show essentially no angular dependence, e.g., even at the magic angle the first-order splitting remains. Therefore, it is proposed that the magnetic field direction is involved in setting the quantization axis for the electrons, and that their life time leads to a new electronically driven relaxation mechanism, in particular for quadrupolar nuclei like $^{209}$Bi. While a quantitative understanding of these effects cannot be given, the results implicate that NMR can become a powerful tool for the investigation of such systems.

cond-mat.mtrl-sci↗