Space Group Fm3m Research Articles

Expected and unexpected structural phase transitions in K2ReBr6 and K2ReI6

The structure and magnetic properties of the two vacancy ordered double perovskites, K2ReBr6 and K2ReI6, are described. At room temperature, K2ReBr6 has a cubic structure in space group Fm3‾m that transforms to a tetragonal structure described in P4/mnc just below 290 K. Further cooling results in a second phase transition to a monoclinic structure in P21/n. The larger size of the iodide anion, compared to bromide, reduces the Goldschmidt tolerance factor and results in the monoclinic structure appearing at room temperature. The sequence of structures observed for K2ReBr6, Fm3‾m→P4/mnc→P21/n, mirrors that of other 5d potassium hexabromides including K2OsBr6 and K2PtBr6 but is different than that seen for K2ReCl6. Unexpectedly, K2ReI6 undergoes a first-order transition from P21/n→Fm3‾m upon heating with both phases co-existing over a limited temperature range. K2ReI6 decomposes upon standing or heating, while K2ReBr6 remains stable in the laboratory for several months. Magnetic susceptibility measurements show both compounds undergo antiferromagnetic ordering at low temperatures and the Néel temperature, estimated from the magnetic susceptibility measurements, increases as the size of the halide increases; 8.2 K for K2ReCl6, 16.1 K for K2ReBr6, 26.9 K for K2ReI6.

Electrochemical performance of YSZ coupled Ba_(0.5)Sr_(0.5)Fe_(0.9)Cu_(0.1)O_(3-δ) electrode at intermediate temperature

Abstract. Synthesis of electrolyte 8% Y2O3 Stabilized Zirconia (YSZ) and characterization of electrical conductivity with BSFC Ba0.5Sr0.5Fe0.9Cu0.1O3-δ (BSFC) electrode have been conducted. YSZ and BSFC were synthesized using sol-gel self-combustion. YSZ powder was calcined at 700℃ for 2 hours, then pressed into a disk and sintered at 1550 ⁰C for 6 hours. While BSFC powder was calcined at 850 ℃ for 6 hours and sintered at 1100 ⁰C for 6 hours. X-ray diffraction (XRD) analysis shows that calcined powder of both YSZ and BSFC has cubic structure possessing space group (Fm-3m) and (Pm-3m), respectively. The lattice parameter of the YSZ a = 5.17 Å and the crystallite size Φ ≈ 11 nm were evaluated using the Debye-Scherer equation. A scanning electron microscope (SEM) shows that BSFC can adhere well to the surface of YSZ. The electrical behavior of the YSZ and half-cell BSFC||YSZ||BSFC measured at 150- 850 ⁰C shows the resistivity decreased with increasing temperature. The resistivity of BSFC||YSZ||BSFC is lower than YSZ due to the influence of BSFC. Cathode material BSFC is suitable for YSZ electrolytes.

Experimental study of isothermal sections of the ZrO2–HfO2–Eu2O3 ternary diagram at 1500 °С and 1700 °С

In the present work the phase equilibria in a system of zirconium and hafnium dioxides and europium sesquioxide have been studied. The study was conducted at temperatures of 1700 °С and 1500 °С. Based on the results, isothermal sections at these temperatures were constructed. It was found that in the ZrО2–HfO2–Eu2O3 ternary system at temperatures of 1700 °С and 1500 °С solid solutions are formed on a monoclinic (M, space group P21/C) modification of HfO2, a tetragonal (T, space group P42/nmc) modification of ZrO2, cubic solid solutions ZrO2 (HfO2) with a fluorite structure (F, space group Fm3m), C-type cubic solid solutions of Eu2O3 (space group Ia-3), solid solutions based on the monoclinic modification (B, space group C2/m) of Eu2O3, as well as an ordered phase with a pyrochlore structure of Eu2Zr2O7 (Eu2Hf2O7) (Py, space group Fd-3m). The phase boundaries and the unit cell parameters of the formed phases were determined. The studied isothermal sections of the ZrО2–HfO2–Eu2O3 system are characterized by the formation of continuous series of cubic solid solutions based on the phase with a pyrochlore structure. The formation of new phases in the ZrО2–HfO2–Eu2O3 system at 1700 °С and 1500 °С was not observed.

Synthesis and Characterization of Vanadium Nitride/Carbon Nanocomposites.

The present work focuses on the synthesis of a vanadium nitride (VN)/carbon nanocomposite material via the thermal decomposition of vanadyl phthalocyanine (VOPC). The morphology and chemical structure of the synthesized compounds were characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), Fourier transformed infrared spectroscopy (FTIR), X-ray diffraction (XRD), and X-ray photoemission spectroscopy (XPS). The successful syntheses of the VOPC and non-metalated phthalocyanine (H2PC) precursors were confirmed using FTIR and XRD. The VN particles present a needle-like morphology in the VN synthesized by the sol-gel method. The morphology of the VN/C composite material exhibited small clusters of VN particles. The XRD analysis of the thermally decomposed VOPC indicated a mixture of amorphous carbon and VN nanoparticles (VN(TD)) with a cubic structure in the space group FM-3M consistent with that of VN. The XPS results confirmed the presence of V(III)-N bonds in the resultant material, indicating the formation of a VN/C nanocomposite. The VN/C nanocomposite synthesized through thermal decomposition exhibited a high carbon content and a cluster-like distribution of VN particles. The VN/C nanocomposite was used as an anode material in LIBs, which delivered a specific capacity of 307 mAh g-1 after 100 cycles and an excellent Coulombic efficiency of 99.8 at the 100th cycle.

Study of structural, electronic, optical and mechanical properties of K2ScCuF6 and K2YCuF6 perovskites via DFT calculations

Owing to their outstanding performance, environmental friendliness and stability, perovskite materials are becoming very important for solar cells, renewable energy sources and thermoelectric generators. This work uses the first-principles approach to explore the structural, electronic, optical and elastic characteristics of K2ScCuF6 and K2YCuF6 double perovskites. The negative formation energy in Birch-Murnaghan confirms the stability of the compounds in Fm3m (225) space group. The analysis of the electronic properties concluded that both K2ScCuF6 and K2YCuF6 are narrow band gap semiconductors materials, having 1.2 and 2.3 eV of bandgap energies, respectively. This was further verified by the density of states. The mechanical stability, ductility and anisotropic nature of the compounds was shown by analyzing their elastic constants. In addition, the optical properties showed transparency at low energy values but showed both transmission and absorption characteristics at higher energy levels. These interesting results imply that K2ScCuF6 and K2YCuF6 have significant potential in solar cells, light-emitting diodes (LEDs), smart windows, displays and sensors.

Probing the structural, magneto-electronic, thermophysical, and thermoelectric properties of vanadium-based V2MnZ (Z = As, Ga) Heusler alloy: a computational assessment

The structural, magneto-electronic, thermophysical and thermoelectric properties of vanadium-based V2MnZ (Z = As, Ga) alloys have been investigated using density functional theory simulation scheme and semiclassical Boltzmann transport methods. First of all, the structural characterization has been performed in ferromagnetic and non-magnetic states which signifies that both the alloys crystallized in C1b type structure with space group F-43m. We also computed the various thermodynamical parameters such as heat capacity (Cv), Debye temperature (θ D), and grüneisen parameter (γ) of these materials, with the help of quasi-harmonic approximation (QHA) at pressures ranging from 0 to 20 GPa and temperatures ranging from 0 to 900 K. We have used the Boltzmann transport theory with the constant relaxation approximation as a basis for calculating various thermoelectric coefficients such as the Seebeck coefficient, power factor, total thermal conductivity and figure of merit. The efficient half-metallicity and thermoelectric responses contribute to spintronics and green energy harvesting technology.

Ab initio exploration of A2AlAgCl6 (A = Rb, Cs): unveiling potentials for UV optoelectronic applications.

In this study, we have explored the electronic and optical properties of A2AlAgCl6 (A = Rb, Cs), revealing their potential applications in UV devices. Our investigation demonstrates that Rb2AlAgCl6 and Cs2AlAgCl6 possess remarkable mechanical and thermodynamic stability, alongside direct band gaps of 4.25 eV and 4.20 eV, respectively. The optical properties, including the dielectric function, absorption coefficient, and reflectivity, underscore the suitability of these materials for UV device applications. This work serves as a foundational reference for future experimental endeavors aiming to leverage these characteristics for practical uses in scientific research. The study utilizes first-principles calculations based on the Wien2k code, employing GGA-PBE and mBJ exchange-correlation functional to analyze the cubic structure of the space group Fm-3m. Detailed computational analyses were conducted to investigate the band structure, density of states, and optical properties, particularly focusing on Cs2AlAgCl6. This methodological approach not only confirms the materials' impressive stability and optical characteristics but also provides a robust framework for assessing their potential in UV technology applications. Our computational strategy offers insights into the effectiveness of these methodologies for future experimental validation and practical deployment in the research domain.

First-principles study of Na2AgAsZ6 (Z = F, Cl, Br, I) of structural, elastic, optoelectronic, and transport properties of lead-free halide double perovskites for energy conversion applications

In this article, density functional theory (DFT) is used to investigate the physical aspects of the halide double perovskites Na2AgAsZ6 (Z = F, Cl, Br, I). These substances have a cubic arrangement and are classified under space group Fm3m (225) based on their octahedral and tolerance factors values. All the perovskites are determined to be thermodynamically stable, as indicated by their negative formation energy. These double perovskite materials are semiconductors based on their electronic band structure. The energy band gaps of Na2AgAsF6, Na2AgAsCl6, Na2AgAsBr6, and Na2AgAsI6 were determined to be 2.96 eV, 1.93 eV, 1.28 eV, and 0.68 eV, respectively. We also calculated and examined the optical properties of these substances in the photon energy range of 0–8 eV. Our results indicate that the majority of the absorption occurs in the visible-ultraviolet spectrum, which makes the materials well-suited for solar systems. We employed the BoltzTraP algorithm to compute the thermoelectric properties of the materials and establish their thermoelectric behavior. These materials demonstrated figures of merit values of 0.55, 0.71, 0.74, and 0.75, respectively. Thus, these materials are appropriate for application in photovoltaic and thermoelectric devices.

Novel compounds in the Sc-rich part of the systems Sc-{Co,Pd,Pt}-Ga: Structure and bonding

The present paper comprises a detailed structural analysis of two novel compounds in the Sc-Co-Ga system: τ3-Sc50Co13Ga3 (space group Fm-3; ε-Mg26-xAg7+x type), and τ4-Sc6Co1.73+x+yGa1-x (space group Immm; x=0.43; y=0.14; Ho6Co2Ga derivative type). Although alloys in the isothermal section are oxygen-free, the alloy of τ3, prepared for single crystal growth via partial melting in an alumina crucible, contained a minor amount of oxygen and can be considered as oxygen-stabilized Sc50Co13Ga3O1.1 (WDX-data). A search for homologous compounds in the systems Sc-{Pd,Pt}-Ga prompted the existence of two compounds Sc54{Pd,Pt,Ga}17, which from X-ray single crystal analyses proved both to be isotypic with the Hf54Os17-type structure (space group Immm). Whereas Sc54(Pd0.652Ga0.348)17 has a very limited homogeneity region at 850°C, Sc54(Pt1-xGax)17 exhibits at 850°C a large homogeneity region (0<x<0.28) extending from Ga-rich Sc76Pt17.2Ga6.8≡Sc54(Pt0.72Ga0.28)17 to novel binary Sc54Pt17. Interestingly, against the usual trend of solution hardening, hardness, Young's modulus and fracture toughness all decrease with increasing Ga-content: this effect is less pronounced for Sc54(Pd1-xGax)17 than for Sc54(Pt1-xGax)17 and is in line with DFT calculations indicating a weakening of bonding with increasing Ga content, thereby overcompensating the solution hardening effect. DFT modeling showed a common bonding feature for all the studied compounds – a strong electron localization inside the Sc6 octahedra, stacking of which leads to the formation of Mackay icosahedra in Sc54(Pd1-xGax)17, Sc54(Pt1-xGax)17, and Sc50Co13Ga3. The band structure of Sc6Co2.25Ga0.625 and Sc50Co13Ga3 indicates their metallic behavior, while Sc54(Pd1-xGax)17 and Sc54(Pt1-xGax)17 show distinct semimetal features. All investigated compounds in this work show similar trends in Bader charge distribution with a positively charged Sc-sublattice and a negatively charged sublattice formed by transition metals (Co, Pd, Pt) and Ga.

Tunable magnetism in titanium-based kagome metals by rare-earth engineering and high pressure

Rare-earth engineering is an effective way to introduce and tune magnetism in topological kagome materials, which have been acting as a fertile platform to investigate the quantum interactions between geometry, topology, spin, and correlation. Here, we report the synthesis, structure, and physical properties of titanium-based kagome metals RETi3Bi4 (RE = Yb, Pr, and Nd) with various magnetic states. They all crystallize in the orthogonal space group Fmmm (No. 69), featuring distorted titanium kagome lattices and rare-earth zig-zag chains. By changing the rare earth atoms in the zig-zag chains, the magnetism can be tuned from nonmagnetic YbTi3Bi4 to short-range ordered PrTi3Bi4 (Tanomaly ~ 8.2 K), and finally to ferromagnetic NdTi3Bi4 (Tc ~ 8.5 K). In-situ resistance measurements of NdTi3Bi4 under high pressure further reveal a tunable ferromagnetic ordering temperature. These results highlight RETi3Bi4 as a promising family of kagome metals to explore nontrivial band topology and exotic phases.

Exploring Zinc Vanadate/Cobalt Oxide (Zn3(VO4)2/CoO) Nano Hybrid Composites as Supercapacitors for Sustainable Energy Storage Applications

A hybrid nanocomposite of zinc vanadate/cobalt oxide (Zn3(VO4)2/CoO at ratios of 90/10, 80/20, 50/50, and 20/80) was obtained using a simple co-precipitation technique, then calcinated for 4 hrs at 400°C. The surface morphological, vibrational, and structural characteristics of the synthesized hybrid nanocomposites were examined. According to the structural study, orthorhombic Zn3(VO4)2 and cubic crystal systems of CoO with space groups Fm-3m were formed. The functional groups of Zinc Vanadate/Cobalt Oxide were examined using FTIR spectroscopy. A scanning electron microscopy (SEM) study reveals the nanosheets structures with the size of 200 nm. The chemical composition and formation of the Zn3(VO4)2/CoO composites were confirmed using X-ray photoelectron spectroscopy (XPS). The electrochemical performance of the hybrid nanocomposites was assessed through CV, GCD and impedance analysis. Among the nanocomposites, Zn3(VO4)2/CoO 80/20 exhibited a high specific capacitance value of 564.36 Fg-1 and retaining 97% of their total capacitance even after 3000 cycles.

First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications.

The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties of X2GaAgCl6 (X = Cs, Rb), a double perovskite material, were computed by employing Density Functional Theory (DFT). CASTEP and Quantum ESPRESSO were used to perform first-principles calculations. X2GaAgCl6 possesses a cubic structure with the space-group symmetry Fm-3m. The lattice parameters of Cs2GaAgCl6 and Rb2GaAgCl6 were optimized using the energy-volume curves, resulting in values of 7.357Å and 7.365Å, respectively. The population analysis confirmed the charge transfer among transition metals and halogen atoms. The stability of crystal X2GaAgCl6 (X = Cs, Rb) is effectively demonstrated by analyzing phonon dispersion curves with no negative frequencies. The band structure calculations indicated the semiconducting nature of compounds with energy gaps of 0.96eV and 0.88eV for Cs2GaAgCl6 and Rb2GaAgCl6, respectively. The optical characteristics results confirm that the examined materials are suitable for devices working, primarily in the electromagnetic spectrum's visible region. SLME results showed that Cs2GaAgCl6 has 30% and Rb2GaAgCl6 has 27% efficiency, respectively, suggesting their use in photovoltaics. The thermoelectric properties of X2GaAgCl6 (X = Cs, Rb) were calculated by using the BoltzTraP code in the temperature range of 300 to 800K. The quasi-harmonic Debye model was applied to calculate the thermodynamic characteristics.

Photocatalytic activity and magnetic properties of Ba2FeMoO6 ferromagnetic double perovskite

Ba2FeMoO6 samples were prepared using the sol-gel method without and using Cetyltrimethylammonium bromide (CTAB) to study their photocatalytic properties. The structural and morphological properties of the samples were characterized systematically. The Rietveld refinement described a cubic structure with space group Fm-3m and a single phase with no detectable impurity for either. FESEM images showed that the sample's morphology changed significantly with the addition of the CTAB. The BET analysis of the sample containing CTAB (BFMOC) showed that the special surface area of the pores increased ten times compared to parent sample and its pore size decreased. The UV–Vis spectrum of the BFMOC sample showed two absorption peaks at 223 nm and 705 nm in the ultraviolet and visible regions, respectively. Diffuse reflectance spectroscopy (DRS) spectra of the samples showed direct band gaps (∼2eV) for both. Photocatalytic and absorbent properties were observed in both samples. The photocatalytic properties of the samples revealed that they effectively degraded the dye triphenylmethane MG. By adding CTAB, the Curie temperature of the BFMO sample increased from 304 K to 310 K, while saturation magnetization decreased from ∼1.43 μB/f.u to ∼0.89 μB/f.u. The low coercive field value indicates that the both samples possess soft magnetic and ferromagnetic properties.

Investigating a Cylindrical Dielectric Resonator Antenna Fabricated with Li3MgNbO5 Microwave Dielectric Ceramic

This work aims to fabricate a single-feed line Cylindrical Dielectric Resonator Antenna (CDRA) using low-temperature sintered Li3MgNbO5 microwave dielectric ceramic as a resonator, excited in HEM11δ mode. The ceramic synthesized using the conventional solid-state route resulted in a single-phase material exhibiting a cubic structure with an Fm-3m space group. The densely packed cylindrical disk of the ceramic was subsequently characterized for its microwave dielectric behaviour in TE01δ mode using the Hakki-Coleman method. The dielectric permittivity (ε r) measures 14.4, with a loss factor (tan δ) nearly equal to 4.01 × 10−4 and a temperature coefficient (τf) of −50.9 ppm °C−1. The antenna design was executed using the high-frequency structure simulator design software, utilizing the dielectric ceramic as the resonator, Cu strip as the feedline, and FR4 as the substrate. The maximum energy was coupled to the antenna when the resonator was placed at 11.75 mm on the substrate. The fabricated CDRA, using appropriate simulated parameters, resonated at 7.67 GHz, offering a return loss (S11) of −32.64 dB and an impedance bandwidth of 10.73%. Furthermore, the CDRA displayed a voltage standing wave ratio of 1.04, ensuring a nearby ideal impedance match and a bandwidth of 810 MHz to support high-speed data transmission.

Spectroscopic studies of Eu doped CaF2 single crystal

The Eu-doped CaF2 crystal is investigated for potential use in visible-region solid-state lasers. The single-crystal Eu: CaF2 has an FCC crystal structure and belongs to the space group Fm-3 m, as confirmed by single-crystal X-ray diffraction. A Raman shift of 324 cm−1 has been observed in a single crystal of Eu: CaF2. The vibrational mode at low frequency is suitable for minimizing non-radiative emissions and increasing radiative emissions. Eu: CaF2 crystal has two absorption bands, at 399 nm and 415 nm, corresponding to the 7F0→5L6 and 7F0→5D3 transitions, respectively. The strongest absorption peak (399 nm) is associated with the 7F0→5L6 electronic transition. The orange-red emission was observed at 588 nm (5D0→7F1), 612 nm (5D0→7F2), 648 (5D0→7F3), and 685(5D0→7F4) when excited at 399 nm. Measurements of the luminescence intensity ratio (R) between the 5D0→7F2 (electric dipole) transition and the 5D0→7F1 (magnetic dipole) transition predict that Eu3+ ions are situated at the symmetric sites in CaF2. The radiative parameters for the Eu: CaF2 crystal are calculated using the JOES code using the Judd-Ofelt theory. The calculated total radiative transition probability (AR) is 64.54 s−1, and the radiative lifetime (τR) is 15.57 ms. Radiative transition probabilities are 43.41,7.02 and 14.10, and branching ratios are 67.26 %,10.88 % and 21.85 % for 5D0→7F1, 5D0→7F25D0→7F4 transitions respectively.

Double-perovskite compound Na2ZrTeO6: Synthesis, structure and self-activated near-infrared luminescence

Perovskite compounds are always the focus in the material research field. Herein, the polycrystalline samples and single crystals of Na2ZrTeO6, a B-site ordered double-perovskite compound, were prepared successfully. Single crystal X-ray diffraction demonstrated that Na2ZrTeO6 crystallizes in the cubic space group Fm-3m (No. 225) with unit parameters of a = b = c = 7.80360(10) Å. The crystal structure of Na2ZrTeO6, formed by ZrO6 and TeO6 octahedra through sharing the corner oxygen atoms, belongs to the typical rock-salt-type perovskite structure. The density functional theory calculations show that Na2ZrTeO6 has a direct band gap with band gap of 3.21 eV, which is lower than the experimental value of 3.85 eV. Interestingly, the powder samples of Na2ZrTeO6 exhibit a self-activated near-infrared emission centered at 780 nm under ultraviolet light excitation. And a strong luminescence thermal stability was also observed. Compared to room temperature, the luminescence intensity can maintain 64 % at 200 °C.

Crystal, electronic structure and hydrogenation properties of the Mg5.57Ni16Ge7.43 cluster phase with a new type of polyhedron.

The ternary germanide Mg5.57Ni16Ge7.43 (cubic, space group Fm-3m, cF116) belongs to the structural family based on the Th6Mn23-type. The Ge1 and Ge2 atoms fully occupy the 4a (m-3m symmetry) and 24d (m.mm) sites, respectively. The Ni1 and Ni2 atoms both fully occupy two 32f sites (.3m symmetry). The Mg/Ge statistical mixture occupies the 24e site with 4m.m symmetry. The structure of the title compound contains a three-core-shell cluster. At (0,0,0), there is a Ge1 atom which is surrounded by eight Ni atoms at the vertices of a cube and consequently six Mg atoms at the vertices of an octahedron. These surrounded eight Ni and six Mg atoms form a [Ge1Ni8(Mg/Ge)6] rhombic dodecahedron with a coordination number of 14. The [GeNi8(Mg/Ge)6] rhombic dodecahedron is encapsulated within the [Ni24] rhombicuboctahedron, which is again encapsulated within an [Ni32(Mg/Ge)24] pentacontatetrahedron; thus, the three-core-shell cluster [GeNi8(Mg/Ge)6@Ni24@Ni32(Mg/Ge)24] results. The pentacontatetrahedron is a new representative of Pavlyuk's polyhedra group based on pentagonal, tetragonal and trigonal faces. The dominance of the metallic type of bonding between atoms in the Mg5.57Ni16Ge7.43 structure is confirmed by the results of the electronic structure calculations. The hydrogen sorption capacity of this intermetallic at 570 K reaches 0.70 wt% H2.

Tau-borides (Mnx{Ru,Os,Ir}1-x)23B6: X-ray single crystal and TEM data, physical properties

Investigation (electron microprobe and X-ray powder and single crystal diffraction analyses) of the phase relations in the Mn-rich corner (> 45 at% Mn) of the systems Mn-{Ru,Os,Ir}-B, prompted in all three systems a ternary compound with formula (Mnx{Ru,Os,Ir}1-x)23B6. For the systems Mn-Ru-B, Mn-Ir-B phase equilibria have been determined at 950°C (Ru), 900°C (Ir) revealing in both cases a small homogeneity region at constant B-content (Mn1-xRux)23B6 (0.29 < x < 0.37); (Mn1-xOsx)23B6 (0.33 < x < 0.37), as well as (Mn1-xIrx)23B6 (0.29 < x < 0.34). The crystal structure of the three compounds was determined from single crystal and X-ray powder intensity data analyses to be isotypic with the Cr23B6-type (so-called tau-phase, space group Fm3¯m, No. 225). In all cases Mn atoms fully occupy the 4a site (0,0,0) at the origin of the unit cell. For the 8c site (¼,¼,¼) we observed a random distribution of Mn1-x(PM)x with decreasing PM content (PM stands for a platinum group metal atom) going from Ru to Os and Ir, where Mn atoms fully occupy 8c. Whereas the remaining sites (48h, 32f) show various ratios of the two metal species, boron atoms fully occupy the centers (24e site) of the Archimedean metal atom antiprisms. A transmission electron microscopic study confirms the absence of superstructures related to these metal atom disorder, thus Mn and PM atoms randomly share their sites. The latter is well reflected in the behavior of the electrical resistivity of these compounds, which is dominated by disorder scattering. For (Mn0.6{Ru,Os}0.4)23B6, temperature dependent dc magnetization studies reveal distinct antiferromagnetic-like anomalies at TN ≅ 72 K and 114 K, respectively. Low field dc and ac magnetic susceptibility data of (Mn0.7Ir0.3)23B6 display a distinct ferromagnetic-like transition at TC = 280 K, consistent with a pronounced specific heat anomaly and a rather continuous temperature dependent evolution of magnetic anisotropy effects. Mechanical properties (hardness) characterize the tau phases among rather hard and brittle intermetallics (about 5–6 GPa).

First-principle investigation of lead-free double perovskites Cs2MScCl6 (M = Na, K) for optoelectronic and thermoelectric applications

Double perovskite optoelectronic devices are gaining popularity due to their advantageous features, such as an efficient and easy-to-manage crystalline structure. In this study, we looked into the optoelectronic, mechanical, and thermoelectric attributes of Cs2MScCl6 (with M being Na or K) using density functional theory. The obtained results show that both compounds can exist stably in cubic double perovskite structure, space group Fm3¯m . The electronic band structures of Cs2NaScCl6 and Cs2KScCl6 demonstrate a direct semiconducting band gap of 3.829 eV and 3.996 eV, respectively. As the pressure rises up to 200 GPa, Cs2KScCl6 reveals extraordinary tunability along with an indirect band gap of 2.000 eV. Moreover, optical analysis—comprising dielectric constant calculations, absorption coefficient measurements, refractive indices checks, reflectivity assessments, energy loss estimations, and electrical conductivity appraisals—shows promising results too. Specifically, the absorption coefficient and conductivity predominantly fall within the ultraviolet range under normal atmospheric pressure. The thermoelectric characteristics suggest a noteworthy Seebeck coefficient, low thermal conductance and good figure of merit implying it could be used in the domain of sustainable energy.

Evidence of local structural distortions and subtle thermal disorder in transparent photochromic yttrium oxyhydride

The structural properties of photochromic yttrium oxyhydride powder in its transparent state were examined using x-ray diffraction and temperature-dependent extended x-ray absorption fine structure spectroscopy (EXAFS) combined with reverse Monte Carlo (RMC) simulations. The refinement of the x-ray powder diffraction pattern, employing the Rietveld method, indicates that yttrium oxyhydride crystallizes in the nanocrystalline phase with the cubic space group Fm-3m (225), at room temperature. The lattice parameter was determined as a = 5.404(3) Å, and the nanocrystallite size was estimated at d = 16(2) nm. The partial radial distribution functions (RDFs) g(r) for Y–O, O–O, and Y–Y atom pairs were obtained from the results of the RMC simulations of the Y K-edge EXAFS spectra measured at three temperatures (10, 150, and 300 K). The analysis of the RDFs reveals a subtle impact of the thermal disorder and splitting of the second coordination shell of yttrium atoms (the Y–Y RDF), remaining at all temperatures. This observation, also supported by our density functional theory calculations, suggests the presence of local structural distortions associated with yttrium sites, which do not affect the long-range crystal order.