arXiv subjects

Yuri Grin

Publications and source records attributed to Yuri Grin.

16 recordsLinked to original sources

arXiv2025

Anisotropy of the chiral, semiconducting phase LaRhC$_{2}$: a handedness resolved study

Chirality in quantum materials is a topic of significant importance due to its profound effects on the electronic, magnetic, and optical properties of these systems. However, it is non-trivial to decouple the behavior of two enantiomorphs within the same material -- perhaps explaining why the influence of chirality on electrical properties has remained largely unexplored. In this work, we examine the electrical conductivity, magnetoresistance, and thermal expansion coefficient of LaRhC$_{2}$ -- a compound with a chiral crystal structure (tetragonal symmetry, space groups $\textit{P}$4$_{1}$ or $\textit{P}$4$_{3}$). The identification of a suitable monochiral domain was achieved via electron backscatter diffraction, which simultaneously determines crystallographic orientation and handedness. Both enantiomorphs are confirmed by single-crystal X-ray diffraction on monochiral specimens. The analysis of electrical resistivity was made possible through the single-domain extraction of enantiopure specimens from a polycrystalline sample using focused ion beam techniques. We establish that LaRhC$_{2}$ is a semiconductor with band gaps of approximately 20 meV and 33 meV parallel and perpendicular to the fourfold screw axis of the crystal structure, respectively -- consistent with band structure calculations. A significant anisotropy is also observed in the thermal expansion, electrical resistivity as well as angular-dependent magnetoresistance parallel and perpendicular o [001] crystallographic directions.

cond-mat.mtrl-sci↗

arXiv2023

Discovery of the high thermoelectric performance in low-cost Cu8SiSxSe6-x argyrodites

Cu-based argyrodites have gained much attention as a new class of thermoelectric materials for energy harvesting. However, the phase transition occurring in these materials and low energy conversion performance limited their broad application in thermoelectric converters. In this work, we disclose a newly discovered highly efficient Cu8SiSxSe6-x argyrodite with stabilized high-symmetry cubic phase at above 282 K opening the practical potential of this material for the mid-temperature region applications. The temperature range broadening of the high-symmetry phase existence was possible due to the successful substitution of Se with S in Cu8SiSxSe6-x, which enhances the configurational entropy. The developed argyrodites show excellent thermoelectric performance thanks to the increased density of states effective mass and ultralow lattice thermal conductivity. Further tuning of the carrier concentration through the Cu-deviation improves the thermoelectric performance significantly. The dimensionless thermoelectric figure of merit ZT and estimated energy conversion efficiency η for Cu7.95SiS3Se3 achieve outstanding values of the 1.45 and 13 %, respectively, offering this argyrodite as a low-cost and Te-free alternative for the thermoelectric energy conversion applications.

cond-mat.mtrl-sci↗

arXiv2021

Fixing Left and Right: Assignment of Chiral Elemental Crystal Structures using Kikuchi Diffraction

Crystals of the chemical elements manganese, tellurium, and selenium can show the effects of handedness. In order to sense the possible effects of a changing sense of chirality on the properties of samples from these elements, the potential presence of two, enantiomorphic, physically different, variants of these elemental crystal structures needs to be resolved in crystallographic analyses. Due to fundamental limitations of kinematical X-ray scattering in crystals, however, the effects of chirality in single-element crystals are very difficult to sense using standard X-ray diffraction techniques. In the present paper, we show that dynamical Kikuchi diffraction in the scanning electron microscope is sensitive to the local sense of chirality in crystals of single chemical elements. We demonstrate chirality assignment in $β$-manganese, and we determine the sense of crystal chirality from Kikuchi diffraction patterns of the trigonal structures of tellurium and selenium.

cond-mat.mtrl-sci↗

arXiv2019

Complex magnetic phase diagram of metamagnetic MnPtSi

The magnetic, thermal and transport properties as well as electronic band structure of MnPtSi are reported. MnPtSi is a metal that undergoes a ferromagnetic transition at $T_{\mathrm{C}}=340$(1) K and a spin-reorientation transition at $T_{\mathrm{N}}=326$(1) K to an antiferromagnetic phase. First-principles electronic structure calculations indicate a not-fully polarized spin state of Mn in a $d^5$ electron configuration with $J=S=3$/2, in agreement with the saturation magnetization of 3~$μ_{\mathrm{B}}$ in the ordered state and the observed paramagnetic effective moment. A sizeable anomalous Hall effect in the antiferromagnetic phase alongside the computational study suggests that the antiferromagnetic structure is non-collinear. Based on thermodynamic and resistivity data we construct a magnetic phase diagram. Magnetization curves $M$($H$) at low temperatures reveal a metamagnetic transition of spin-flop type. The spin-flopped phase terminates at a critical point with $T_{\mathrm{cr}}\approx 300$ K and $H_{\mathrm{cr}}\approx 10$ kOe, near which a peak of the magnetocaloric entropy change is observed. Using Arrott plot analysis and magnetoresistivity data we argue that the metamagnetic transition is of a first-order type, whereas the strong field dependence of $T_{\mathrm{N}}$ and the linear relationship of the $T_{\mathrm{N}}$ with $M^2$ hint at its magnetoelastic nature.

cond-mat.str-el↗

arXiv2019

muSR and Magnetometry Study of the Type-I Superconductor BeAu

We present muon spin rotation and relaxation (muSR) measurements as well as demagnetising field corrected magnetisation measurements on polycrystalline samples of the noncentrosymmetric superconductor BeAu. From muSR measurements in a transverse field, we determine that BeAu is a type-I superconductor with Hc = 256 Oe, amending the previous understanding of the compound as a type-II superconductor. To account for demagnetising effects in magnetisation measurements, we produce an ellipsoidal sample, for which a demagnetisation factor can be calculated. After correcting for demagnetising effects, our magnetisation results are in agreement with our muSR measurements. Using both types of measurements we construct a phase diagram from T = 30 mK to Tc = 3.25 K. We then study the effect of hydrostatic pressure and find that 450 MPa decreases Tc by 34 mK, comparable to the change seen in type-I elemental superconductors Sn, In and Ta, suggesting BeAu is far from a quantum critical point accessible by the application of pressure.

cond-mat.supr-con↗

arXiv2017

Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking

The formation of framework vacancies in Si- and Ge-based type-I clathrates is studied as function of filling the cages with K and Ba atoms using density-functional theory. Our analysis reveals the relevance of structural disorder, geometric relaxation, electronic saturation, as well as vibrational and configurational entropy. In the Si clathrates we find that vacancies are unstable, but very differently, in Ge clathrates up to three vacancies per unit cell can be stabilized. This contrasting behavior is largely driven by the different energy gain on populating the electronic vacancy states, which originates from the different degree of localization of the valence orbitals of Si and Ge. This also actuates a qualitatively different atomic relaxation of the framework.

cond-mat.mtrl-sci↗

arXiv2016

Superconducting gap structure of the skutterudite LaPt4Ge12 probed by specific heat and thermal transport

We investigated the superconducting order parameter of the filled skutterudite LaPt4Ge12, with a transition temperature of Tc = 8.3 K. To this end, we performed temperature and magnetic-field dependent specific-heat and thermal-conductivity measurements. All data are compatible with a single superconducting s-wave gap. However, a multiband scenario cannot be ruled out. The results are discussed in the context of previous studies on the substitution series Pr1-xLaxPt4Ge12. They suggest compatible order parameters for the two end compounds LaPt4Ge12 and PrPt4Ge12. This is not consistent with a single s-wave gap in LaPt4Ge12 considering previous reports of unconventional and/or multiband superconductivity in PrPt4Ge12.

cond-mat.supr-con↗

arXiv2016

Ternary borides Nb$_7$Fe$_3$B$_8$ and Ta$_7$Fe$_3$B$_8$ with Kagome-type iron framework

Two new ternary borides $TM$$_7$Fe$_3$B$_8$ ($TM$ = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group $P$6/$mmm$, comprises $TM$ slabs containing isolated planar hexagonal [B$_6$] rings and iron centered $TM$ columns in a Kagome type of arrangement. Chemical bonding analysis in Nb$_7$Fe$_3$B$_8$ by means of the electron localizability approach reveals two-center interactions forming the Kagome net of Fe and embedded B, while weaker multicenter bonding present between this net and Nb atoms. Magnetic susceptibility measurements reveal antiferromagnetic order below $T_N$ = 240 K for Nb$_7$Fe$_3$B$_8$ and $T_N$ =265 K for Ta$_7$Fe$_3$B$_8$. Small remnant magnetization below 0.01 $μ_B$/f.u. is observed in the antiferromagnetic state. The bulk nature of the magnetic transitions was confirmed by the hyperfine splitting of the Mößbauer spectra, the sizable anomalies in the specific heat capacity, and the kinks in the resistivity curves. The high-field paramagnetic susceptibilities fitted by the Curie-Weiss law show effective paramagnetic moments $μ_{eff}$ about 3.1 $μ_B$/Fe in both compounds. The temperature dependence of the electrical resistivity also reveals metallic character of both compounds. Density functional calculations corroborate the metallic behaviour of both compounds and demonstrate the formation of a sizable local magnetic moment on the Fe-sites. They indicate the presence of both antiferro- and ferromagnetic interactions.

cond-mat.mtrl-sci↗

arXiv2015

Synthesis and Crystal Growth of Tetragonal Fe1.00Se

Single crystals of tetragonal Fe1.00Se were grown from polycrystalline material by chemical vapor transport reaction at temperatures below 723 K using AlCl3 as transport additive. The plate-shaped single crystals have edge lengths up to 4 mm. The single crystals display complete diamagnetic shielding factor 4piX = -1 below the superconducting transition.

cond-mat.supr-con↗

arXiv2014

Phonon-drag effect in FeGa3

The thermoelectric properties of single- and polycrystalline FeGa3 are systematically investigated over a wide temperature range. At low temperatures, below 20 K, previously not known pronounced peaks in the thermal conductivity (400-800 W K^-1m-1) with corresponding maxima in the thermopower (in the order of -16000 microV/K) were found in single crystalline samples. Measurements in single crystals along [100] and [001] directions indicate only a slight anisotropy in both the electrical and thermal transport. From susceptibility and heat capacity measurements, a structural or magnetic phase transition was excluded. Using density functional theory-based calculations, we have revisited the electronic structure of FeGa3 and compared the magnetic (including correlations) and non-magnetic electronic density of states. Thermopower at fixed carrier concentrations are calculated using semi-classical Boltzmann transport theory, and the calculated results match fairly with our experimental data and exclude the possibility of strong electronic correlations as an explanation for the low temperature enhancement. Eventually, after a careful review, we assign the peaks in the thermopower as a manifestation of the phonon-drag effect, which is supported by thermopower measurements in a magnetic field.

cond-mat.mtrl-sci↗

arXiv2014

Structural investigations of CeIrIn${_5}$ and CeCoIn${_5}$ on macroscopic and atomic length scales

For any thorough investigation of complex physical properties, as encountered in strongly correlated electron systems, not only single crystals of highest quality but also a detailed knowledge of the structural properties of the material are pivotal prerequisites. Here, we combine physical and chemical investigations on the prototypical heavy fermion superconductors CeIrIn${_5}$ and CeCoIn${_5}$ on atomic and macroscopic length scale to gain insight into their precise structural properties. Our approach spans from enhanced resolution X-ray diffraction experiments to atomic resolution by means of Scanning Tunneling Microscopy (STM) and reveal a certain type of local features (coexistence of minority and majority structural patterns) in the tetragonal HoCoGa$_5$-type structure of both compounds.

cond-mat.str-el↗

arXiv2012

Phononic filter effect of rattling phonons in the thermoelectric clathrate Ba$_8$Ge$_{40+x}$Ni$_{6-x}$

One of the key requirements for good thermoelectric materials is a low lattice thermal conductivity. Here we present a combined neutron scattering and theoretical investigation of the lattice dynamics in the type I clathrate system Ba-Ge-Ni, which fulfills this requirement. We observe a strong hybridization between phonons of the Ba guest atoms and acoustic phonons of the Ge-Ni host structure over a wide region of the Brillouin zone which is in contrast with the frequently adopted picture of isolated Ba atoms in Ge-Ni host cages. It occurs without a strong decrease of the acoustic phonon lifetime which contradicts the usual assumption of strong anharmonic phonon--phonon scattering processes. Within the framework of ab-intio density functional theory calculations we interpret these hybridizations as a series of an ti-crossings which act as a low pass filter, preventing the propagation of acoustic phonons. To highlight the effect of such a phononic low pass filter on the thermal transport, we compute the contribution of acoustic phonons to the thermal conductivity of Ba$_8$Ge$_{40}$Ni$_{6}$ and compare it to those of pure Ge and a Ge$_{46}$ empty-cage model system.

cond-mat.mtrl-sci↗

arXiv2012

Physical properties and crystal chemistry of Ce2Ga12Pt

Single crystals of the new ternary compound Ce2Ga12Pt were prepared by the self-flux technique. The crystal structure with the space group P4/nbm was established from single-crystal X-ray diffraction data and presents a derivative of the LaGa6Ni0.6 prototype. Magnetic susceptibility measurements show Curie-Weiss behaviour due to local Ce^3+ moments. At high temperatures, the magnetic anisotropy is dominated by the crystal-electric-field (CEF) effect with the easy axis along the crystallographic c direction. Ce2Ga12Pt undergoes two antiferromagnetic phase transitions at T_N,1 = 7.3K and T_N,2 = 5.5K and presents several metamagnetic transitions for the magnetic field along c. Specific-heat measurements prove the bulk nature of these magnetic transitions and reveal a doublet CEF ground state. The 4f contribution to the resistivity shows a broad maximum at T_max ~ 85K due to Kondo scattering off the CEF ground state and excited levels.

cond-mat.str-el↗

arXiv2011

Nanostructuring of Ba8Ga16Ge30 clathrates

First thermoelectric properties measurements on bulk nanostructured Ba8Ga16Ge30 clathrate-I are presented. A sol-gel-calcination route was developed for preparing amorphous nanosized precursor oxides. The further reduction of the oxides led to quantitative yield of crystalline nanosized Ba8Ga16Ge30 clathrate-I. TEM investigations show the clathrate nanoparticles retain the size and morphology of the precursor oxides. The clathrate nanoparticles contain mainly thin plates (approx. 300 nm x 300 nm x 50 nm) and a small amount of nanospheres (diameter ~ 10 nm). SAED patterns confirm the clathrate-I structure type for both morphologies. The powders were compacted via Spark Plasma Sintering (SPS) to obtain a bulk nano-structured material. The Seebeck coefficient S, measured on low-density samples (53% of δx-ray), reaches -145 μV/k at 375 °C. The ZT values are quite low (0.02) due to the high resistivity of the sample (two orders of magnitude larger than bulk materials) and the low sample density. The trend of the temperature dependence of S is in agreement with the values obtained from electronic structure calculations and semi-classical Boltzmann transport theory within the constant scattering approximation. The total thermal conductivity (1.61 W/mK), measured on high density samples (93% of δx-ray), shows a reduction of 20-25% in relation to the bulk materials (2.1 W/mK). A further shaping of the sample for the Seebeck coefficient and electrical conductivity measurements was not possible due to the presence of cracks. An improvement on the design of the pressing tools, loading of the sample and profile of the applied pressure will enhance the mechanical stability of the samples. These investigations are now in progress.

cond-mat.mtrl-sci↗

arXiv2011

Symmetry preserving lattice collapse in tetragonal SrFe_(2-x)Ru_xAs_2 (x = 0, 0.2) -- a combined experimental and theoretical study

In a joint experimental and theoretical study, we investigate the isostructural collapse from the ambient pressure tetragonal phase to a collapsed tetragonal phase for non-superconducting metallic SrFe2As2 and SrFe_1.8Ru_0.2As_2. The crystallographic details have been studied using X-ray powder diffraction up to 20 GPa pressure in a diamond anvil cell. The structural phase transition occurs at 10 GPa and 9 GPa for SrFe2As2 and SrFe_1.8Ru_0.2As_2, respectively. The changes in the unit cell dimensions are highly anisotropic with a continuous decrease of the c lattice parameter with pressure, while the a-axis length increases until the transition to a collapsed tetragonal phase and then continues to decrease. Across the phase transition, we observe a volume reduction of 5% and 4% for SrFe2As2 and SrFe_1.8Ru_0.2As_2, respectively. We are able to discern that Ru substitution on the Fe-site acts like `chemical pressure' to the system. Density-functional theory-based calculations of the electronic structure and electron localizability indicator are consistent with the experimental observations. Detailed analysis of the electronic structure in k-space and real space reveals As 4pz interlayer bond formation as the driving force of the c/a collapse with a change in the As-As bond length of about 0.35ang.

cond-mat.mtrl-sci↗

arXiv2002

Band structure calculations for Ba$_{6}$Ge$_{25}$ and Ba$_{4}$Na$_{2}$Ge$_{25}$ clathrates

Electronic band structures for Ba$_{6}$Ge$_{25}$ and Ba$_{4}$Na$_{2}$Ge$_{25}$ clathrates are calculated using linear muffin-tin orbital method within the local density approximation. It is found that barium states strongly contribute to the density of states at the Fermi level and thus can influence the transport properties of the compounds. A sharp peak of the density of states is found just at the Fermi level. It is also shown that the shifting of barium atoms toward experimentally deduced split positions in Ba$_{6}$Ge$_{25}$ produces a splitting of this peak which may therefore be interpreted as a band Jahn-Teller effect. If the locking of the barium atoms at the observed structural phase transition is assumed, this reduction of the density of states at the Fermi level can qualitatively account for the experimentally observed decrease of the magnetic susceptibility and electrical resistivity at the phase transition.

cond-mat.mtrl-sci↗