Transport and electrical properties of cryogenic thermoelectric FeSb2: the effect of isoelectronic and hole doping.

Thermoelectric materials operating at cryogenic temperatures are in high demand for efficient cooling and power generation in applications ranging from superconductors to quantum computing. The narrow band-gap semiconductor FeSb2, known for its colossal Seebeck coefficient, holds promise for such applications, provided its thermal conductivity value can be reduced. This study investigates the impact of isoelectronic substitution (Bi) and hole doping (Pb) at the Sb site on the transport properties of FeSb2, with a particular focus on thermal conductivity (κ). Polycrystalline FeSb2powder, along with Bi- and Pb-doped samples, were synthesized using a simple co-precipitation approach, followed by thermal treatment in an H2atmosphere. XRD and SEM analysis confirms the formation of the desired phase pre- and post-consolidation using spark plasma sintering. The consolidation process resulted in a high compaction density and the formation of submicrometer-sized grains, as substantiated by electron backscattered diffraction analysis. Substituting 1% of Bi and Pb at the Sb site successfully suppressed the thermal conductivity (κ) from ∼15 W (m·K)-1in pure FeSb2to ∼10 and ∼8.7 W (m·K)-1, respectively. Importantly, resistivity measurements revealed a metal-to-insulator transition at around 6.5 K in undoped FeSb2and isoelectronically Bi-substituted FeSb2, suggesting the existence of metallic surface states and provides valuable evidence for the perplexing topological behavior exhibited by FeSb2.

Spin and current transport in the robust half-metallic magnetc-CoFeGe.

Spintronics is an emerging form of electronics based on the electrons' spin degree of freedom for which materials with robust half-metallic ferromagnet character are very attractive. Here we determine the structural stability, electronic, magnetic, and mechanical properties of the half-Heusler (hH) compound CoFeGe, in particular also in its cubic form. The first-principles calculations suggest that the electronic structure is robust with 100% spin polarization at the Fermi level under hydrostatic pressure and uni-axial strain. Both the longitudinal and Hall current polarization are calculated and the longitudinal current polarization (PL) is found to be>99%and extremely robust under uniform pressure and uni-axial strain. The anomalous Hall conductivity and spin Hall conductivity of hH cubic CoFeGe (c-CoFeGe) are found to be∼-100S cm-1and∼39 ℏ/eS cm-1, respectively. Moreover, the Curie temperature of the alloy is calculated to be ∼524 K with a 3µBmagnetic moment. Lastly, the calculated mechanical properties indicate thatc-CoFeGe is ductile and mechanically stable with a bulk modulus of ≈154 GPa. Overall, this analysis reveals that cubic CoFeGe is a robust half-metallic ferromagnet and an interesting material for spintronic applications.

Thermoelectric transport properties of XAgP (X = Sr and Ba) from first principles.

For thermoelectric applications those materials are of interest that have significant power factor (PF) and low lattice thermal conductivity,κL. Here we theoretically exploreκLof two novel materials SrAgP and BaAgP using linearized Boltzmann transport equation with a single-mode relaxation time approach. We estimate the figure of meritzTby employingab-initiocalculations based on density functional theory and semiclassical Boltzmann transport theory. It is observed that at room temperature SrAgP exhibits slightly higher lattice thermal conductivity than BaAgP, which is mainly due to the large phonon group velocity. The relaxation time derived from deformation potential theory indicates a higherp-type PF for SrAgP compared to BaAgP over the entire temperature range. This provides an estimate for the figure of merit for the two materials. The low lattice thermal conductivity and higher PF make SrAgP a more promising thermoelectric material.

First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys.

We screened six cobalt-based 18-VEC systems CoVSi, CoNbSi, CoTaSi (Si-group) and CoVGe, CoNbGe, CoTaGe (Ge-group) by the first-principles approach, with the motivation of stabilizing these orthorhombic phases into the cubic symmetry-favorable for thermoelectrics. Remarkably, it was found that the Ge-group is energetically more favorable in the cubic symmetry than the hitherto orthorhombic phase. We account the cubic ground state of the Si-group to the interplay of internal pressure and covalent interactions. The principle of reducing covalent interactions will provide insight and could be vital in speeding the search of missing cubic half-Heusler alloys. Meanwhile, the calculated transport properties of all the systems on p -type doping, except CoVSi, are more promising than the well-known CoTiSb. We also provide conservative estimates of the figure of merit, exceeding the CoTiSb. Based on our findings, we suggest possible new phases of ternary compounds for thermoelectric applications.

First-principles study of thermoelectric properties of Li-based Nowotony-Juza phases.

We investigated the cubic-hexagonal phase transition and its effect on thermoelectric performance in Li-based Nowotny-Juza phases LiZn X (X = N, P, As, Sb, and Bi). Interestingly, other than LiZnSb, the cubic LiZnBi is found to be energetically more favorable than the hitherto reported hexagonal phase. The hexagonal phases of reported cubic LiZnP and LiZnAs are likely to be stabilized by pressure-hydrostatic pressure can be aided by internal pressure. We find that while power factor values are much improved in the proposed hexagonal phases, the values in cubic phases are also impressive. We also determine conservative estimates of the figure of merit. The ZT values of cubic and hexagonal LiZnSb at 700 K are 1.27 and 1.95, respectively. Other promising values are 1.96 and 1.49 at 700 K of hexagonal n-type LiZnP and LiZnAs, respectively. Overall, our findings suggest the good thermoelectric potential of Nowotny-Juza phases.

Experimental observation of the effect of generic singularities in polychromatic dark hollow beams.

This Letter presents the essence of our recent experimental study on generic singularities carrying spatially partially coherent, polychromatic dark hollow beams (PDHBs). To the best of our knowledge, this is the first experimental demonstration of generic singularities-induced wavefront tearing in focused polychromatic beams.

Multistep approach to microscopic models for frustrated quantum magnets: the case of the natural mineral azurite.

The natural mineral azurite Cu(3)(CO(3))(2)(OH)(2) is a frustrated magnet displaying unusual and controversially discussed magnetic behavior. Motivated by the lack of a unified description for this system, we perform a theoretical study based on density functional theory as well as state-of-the-art numerical many-body calculations. We propose an effective generalized spin-1/2 diamond chain model which provides a consistent description of experiments: low-temperature magnetization, inelastic neutron scattering, nuclear magnetic resonance measurements, magnetic susceptibility as well as new specific heat measurements. With this study we demonstrate that the balanced combination of first principles with powerful many-body methods successfully describes the behavior of this frustrated material.

Experimental observation of invariance of spectral degree of coherence with change in bandwidth of light.

An experimental study is conducted to show the effect of the change in bandwidth of light on the spectral degree of coherence at a pair of points in the cross section of a beam. For this purpose a polychromatic source and a monochromator with variable entrance and exit slits were used to produce a variable bandwidth source. The classic Young's interferometer was used to produce an interference pattern. The spectral measurements of the visibility of the interference fringes show that the spectral degree of coherence remains unaffected by the change in the frequency passband of the light.

Experimental study of the relation between the degrees of coherence in space-time and space-frequency domain.

We present an experimental study showing the effect of the change in the bandwidth of light on the magnitude of both the complex degree of coherence and the spectral degree of coherence at a pair of points in the cross-section of a beam. A variable bandwidth source with a Young's interferometer is utilized to produce the interference fringes. We also report for the first time that if the field is quasi-monochromatic or sufficiently narrowband, the elements of both the beam coherence polarization matrix and the cross-spectral density matrix, normalized to intensities (spectral densities) at the two points possess identical values.

Revision of model parameters for kappa-type charge transfer salts: an ab initio study.

Intense experimental and theoretical studies have demonstrated that the anisotropic triangular lattice as realized in the kappa-(BEDT-TTF)2X family of organic charge transfer salts yields a complex phase diagram with magnetic, superconducting, Mott insulating, and even spin liquid phases. With extensive density functional theory calculations we refresh the link between many body theory and experiment by determining hopping parameters of the underlying Hubbard model. This leads us to revise the widely used semiempirical parameters in the direction of less frustrated, more anisotropic triangular lattices. The implications of these results on the systems' description are discussed.

Direct determination of the generalized Stokes parameters from the usual Stokes parameters.

We report an experimental method to determine the generalized Stokes parameters for a pair of points in the cross section of an electromagnetic beam, e.g., an expanded laser beam, with the help of a Young's interferometer and a set of polarizers and quarter-wave plates. The method is investigated theoretically using the electromagnetic spectral interference law. The generalized Stokes parameters, owing to their two-point nature, determine the behavior of the single-point polarization properties of the electromagnetic beam at a field point. The present method offers a unique means to determine the two-point parameters (correlation functions) by measuring the usual Stokes parameters (intensities) and the contrast parameters (visibilities) of the beam. The method might be applicable to determine the polarization dependent changes in various optical measurements.

Information exchange in free space using spectral switching of diffracted polychromatic light: possibilities and limitations.

Spectral switching is now a well-known phenomenon. Several research groups have studied it theoretically and experimentally for different optical systems. Recently, its potential applications have been demonstrated for information encoding and transmission in free space. In this paper we report experimental observations in the far field for spectral switching of polychromatic light passing through an astigmatic aperture lens. An information encoding scheme, a free-space optical link, and related boundary conditions are studied in detail. In addition, on the basis of experimental and theoretical studies carried out so far for spectral switching, we explore possibilities of information transmission in free space and analyze experimental limitations of spectral-switching-based free-space optical communication.

Experimental determination of electric cross-spectral density matrix and generalized Stokes parameters for a laser beam.

We report an experimental method to determine the elements of the electric cross-spectral density matrix for laser light. For this purpose an additional setup consisting of mirrors and reflecting prisms is utilized with the conventional Young's interferometer to overcome existing experimental limitations. The generalized Stokes parameters, which are the characteristics of two spatial points of the electromagnetic field, are also obtained for a pair of points. The knowledge of these two quantities might be useful in determining the change in polarization properties of light in propagation and their effects in optical measurements.

Infrared spectroscopic analysis of tumor pathology.

Infrared spectra of normal and malignant breast tissues were measured in the 600 cm(-1) to 4000 cm(-1) region. The measured spectroscopic features which are the spectroscopic fingerprints of the tissues contain the vital information about the malignant and normal tissues. Fourier Transform Infrared (FTIR) data on 25 cases of infiterating ductal carcinoma of breast with different grades of malignancy from patients of different age groups were analyzed. The samples were taken from the tumor sections of the tissue removed during surgery. Infrared spectra demonstrate significant spectral differences between the normal and the cancerous breast tissues. In particular changes in frequency and intensity in the spectra of protein, nucleic acid and glycogen vibrational modes as well as the band intensity ratios for lipid/proteins, protein/nucleic acids, protein/glycogen were observed. This allows to make a qualitative and semi quantitative evaluation of the changes in proliferation activity from normal to diseased tissue. It was evident that the sample to sample or patient to patient variations were small and the spectral differences between normal and diseased tissues were reproducible. The findings establish a framework for additional studies, which may enable us to establish a relation of the diseased state with its infrared spectra.