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Ladislav Havela

Publications and source records attributed to Ladislav Havela.

11 recordsLinked to original sources

Stabilization of $\alpha$-UH$_3$ in U-Hf Hydrides: Structural, Magnetic, Thermodynamic, and Transport Properties

Hf substitution stabilizes the metastable body-centered cubic (bcc) $\alpha$-UH$3$ phase in uranium hydrides, enabling systematic measurements of its magnetic, thermodynamic, and transport properties. (UH$3$)${1-x}$Hf$x$ hydrides ($x = 0.10, 0.15, 0.30, 0.40$) were obtained by hydrogenation of U${1-x}$Hf$x$ precursor alloys. Powder X-ray diffraction shows a progressive suppression of $\beta$-UH$3$ phase with increasing $x$, with $\alpha$-UH$3$ domination at $x = 0.30$ and $\beta$-UH$3$ nearly fully suppressed at $x = 0.40$. Magnetization measurements show ferromagnetic behavior for all compositions with Curie temperatures in the range $T\mathrm{C} \approx 178$--$185$ K and a maximum near $x = 0.15$; however, the spontaneous magnetization is strongly reduced with Hf content, decreasing from $1.0,\mu\mathrm{B}$/U in pure $\beta$-UH$3$ to $0.46,\mu\mathrm{B}$/U for (UH$3$)${0.60}$Hf${0.40}$. Specific-heat data show a broadened Curie anomaly in the $\alpha$-UH$3$ rich hydride samples, consistent with a distribution of $T\mathrm{C}$ values arising from ferromagnetic inhomogeneities. Specific heat also reveals a monotonic decrease in the Sommerfeld coefficient with increasing Hf concentration, reflecting a reduction in the electronic density of states at the Fermi level, especially in (UH$3$)${0.60}$Hf${0.40}$. The resistivity of (UH$3$)${0.60}$Hf${0.40}$ is very large, exhibits a robust negative temperature coefficient over 2--300 K, and shows only weak magnetoresistance, placing transport in a strongly incoherent, disorder-dominated regime.

cond-mat.str-el

Spin and Orbital Magnetism in UH2 Thin Films Studied by X-ray Magnetic Circular Dichroism

Uranium dihydride UH2 is a metastable phase unknown in bulk form but accessible through thin-film synthesis. We prepared UH2 films by reactive dc sputtering on CaF2(001) or Si(001) substrates, the latter equipped with a Mo buffer layer to suppress a U-Si interdiffusion. On CaF2, UH2 adopts the fluorite-type structure with a near-[1 1 1] out-of-plane texture, four rotational domains, and a lattice parameter a = 539 +- 3 pm without measurable strain, whereas the Mo-buffered film is polycrystalline. X-ray photoelectron spectroscopy confirmed complete hydrogenation and minimal oxidation. Magnetization and XMCD measurements show ferromagnetic ordering with Curie temperatures of 120-130 K and a uranium 5f moment of 0.9 {\mu}B/U, dominated by the orbital contribution ({\mu}L ~ 1.4 {\mu}B, {\mu}S ~ -0.5 {\mu}B), in a good agreement with GGA+U computations, which otherwise overestimate absolute values of the spin and orbital components. The slightly reduced moment in thinner CaF2-supported films is attributed to surface U(IV) species. These results demonstrate that thin-film synthesis enables stabilization of UH2 and direct probing of 5f magnetism, opening pathways toward higher uranium hydrides and interface-engineered actinide systems.

cond-mat.mtrl-sci

Ambient and high pressure studies of structural, electronic and magnetic properties of EuZn$_2$P$_2$ single crystal

A thorough study of EuZn$_2$P$_2$ single crystals, which were grown from Sn flux, was performed using both bulk (heat capacity, ac susceptibility, dc magnetization, electrical resistivitivity, magnetoresistance) and microscopic (M\"ossbauer spectroscopy) techniques. Electrical resistance and magnetic susceptibility were measured also under high pressure conditions (up to 19 GPa and 9.5 GPa, respectively). Further insight into electronic properties and phonons is provided by ab initio calculations. The results indicate that EuZn$_2$P$_2$ is an antiferromagnet with strong Eu-Eu exchange coupling of ferromagnetic type within the basal plane and weaker antiferromagnetic interaction along the c axis. The Eu magnetic moments are tilted from the basal plane. Hydrostatic pressure strongly affects both magnetic (increase of the N\'eel temperature) and electronic (suppression of the band gap and semi metallic behavior) properties, indicating a strong interplay of structure with magnetic and electronic degrees of freedom.

cond-mat.mtrl-sci

Quantifying the U $5f$ covalence and degree of localization in U intermetallics

A procedure for quantifying the U $5f$ electrons' covalence and degree of localization in U intermetallic compounds is presented. To this end, bulk sensitive hard and soft x-ray photoelectron spectroscopy were utilized in combination with density-functional theory (DFT) plus dynamical mean-field theory (DMFT) calculations. The energy dependence of the photoionization cross-sections allows the disentanglement of the U\,$5f$ contribution to the valence band from the various other atomic subshells so that the computational parameters in the DFT\,+\,DMFT can be reliably determined. Applying this method to UGa$_2$ and UB$_2$ as model compounds from opposite ends of the (de)localization range, we have achieved excellent simulations of the valence band and core-level spectra. The width in the distribution of atomic U\,$5f$ configurations contributing to the ground state, as obtained from the calculations, quantifies the correlated nature and degree of localization of the U\,5$f$. The findings permit answering the longstanding question why different spectroscopic techniques give seemingly different numbers for the U 5$f$ valence in intermetallic U compounds.

cond-mat.str-el

Stabilization of U 5$f^2$ configuration in UTe$_2$ through U 6d dimers in the presence of Te2 chains

We investigate the topological superconductor candidate UTe$_2$ using high-resolution valence-band resonant inelastic x-ray scattering at the U $M_{4,5}$-edges. We observe atomic-like low-energy excitations that support the correlated nature of this unconventional superconductor. These excitations originate from the U $5f^2$ configuration, which is unexpected since the short Te2-Te2 distances exclude Te2 being 2-. By utilizing the photoionization cross-section dependence of the photoemission spectra in combination with band structure calculations, we infer that the stabilization of the U $5f^2$ configuration is due to the U $6d$ bonding states in the U-dimers acting as a charge reservoir. Our results emphasize that the description of the physical properties should commence with a $5f^2$ $ansatz$.

cond-mat.str-el

Synthesis and physical properties of uranium thin-film hydrides UH2 and \b{eta}-UH3

Formation of thin uranium hydrides films, UH2 and \b{eta}-UH3, synthesized by a reactive dc sputtering of uranium metal, was explored using variable deposition conditions. Obtained stable oxygen-free hydride films were studied by a variety of methods, both in situ (photoelectron spectroscopy - XPS), and ex-situ (x-ray diffraction - XRD, transmission electron microscopy - TEM), electrical resistivity, and magnetometry). Both types of hydrides are ferromagnetic, the Curie temperatures of UH2 and \b{eta}-UH3 are approx. 120 and 170 K, respectively. Ferromagnetism in the thin films is robust and does not depend on structure details while electrical resistivity data reflect disorder in both types of hydrides.

cond-mat.mtrl-sci

Materials for hydrogen-based energy storage: Past, recent progress and future outlook

Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen Based Energy Storage recently published two review papers presenting the activities of the group focused on magnesium hydride based materials and on Mg based compounds for hydrogen and energy storage. This review article not only overviews the latest activities on both fundamental aspects of Mg-based hydrides and their applications, but also presents a historic overview on the topic and outlines projected future developments. Particular attention is paid to the theoretical and experimental studies of Mg-H system at extreme pressures, kinetics and thermodynamics of the systems based on MgH2,nanostructuring, new Mg-based compounds and novel composites, and catalysis in the Mg based H storage systems. Finally, thermal energy storage and upscaled H storage systems accommodating MgH2 are presented.

cond-mat.mtrl-sci

Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented plane wave (FP-LAPW) method. This implementation is all-electron, includes spin-orbit interaction, and makes no shape approximations for the charge density. The method is applied to calculate selected heavy actinides in the paramagnetic phase. The electronic structure and spectral properties of Am and Cm metals obtained are in agreement with previous dynamical mean-field theory (LDA+DMFT) calculations and with available experimental data. We point out that the charge density self-consistent LDA+HIA calculations predict the $f$ charge on Bk to exceed the atomic integer $f^8$ value by 0.22.

cond-mat.mtrl-sci

Multiplet effects in the electronic structure of $δ$-Pu, Am and their compounds

We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet transitions using the Hubbard-I approximation, which yields a very good agreement with experimental photoelectron spectra of $δ$-Pu, Am, and their selected compounds.

cond-mat.mtrl-sci

Electronic structure and non-magnetic character of $δ$-Pu-Am alloys

The {\em around-mean-field} LSDA+U correlated band theory is applied to investigate the electronic and magnetic structure of $fcc$-Pu-Am alloys. Despite a lattice expansion caused by the Am atoms, neither tendency to 5$f$ localization nor formation of local magnetic moments on Pu atoms in Pu-Am alloys are found. The $5f$-manifolds in the alloys are calculated being very similar to a simple weighted superposition of elemental Pu and Am $5f$-states.

cond-mat.mtrl-sci

Coulomb-U and magnetic moment collapse in $δ$-Pu

The around-the-mean-field version of the LDA+U method is applied to investigate electron correlation effects in $δ$-Pu. It yields a non-magnetic ground state of $δ-$Pu, and provides a good agreement with experimental equilibrium volume, bulk modulus and explains important features of the photoelectron spectra.

cond-mat.str-el