Search Results (33)

The current work determines the physical properties of Cs₂HfCl₆ photovoltaic compounds including their structural, electronic, and optical behavior, utilizing the DFT approach. The simulated Cs₂HfCl₆ lattice constants, cell volumes, and bond lengths decrease as the pressure increases from 0 to 20 GPa. The band structure analysis reveals that the calculated under-pressure (0–20 GPa) of Cs₂HfCl₆ is semiconducting with a flexible indirect bandgap (5.44, 2.76, 2.02, 1.45, and 0.99) eV. The electronic bandgap diminishes (0–20 GPa), transitioning the compound from the UV to the visible spectra. This alteration improves the transition from the VBM to the CBM, hence augmenting the optical effectiveness. Concurrently, the dielectric function escalates, enhancing the absorption and conductivity, and causing a red shift in the optical spectra, while diminishing the reflection in the visible spectra. Our findings on the hydraulic pressure (0–20 GPa) and the electrical and optical properties indicate that Cs₂HfCl₆ may be utilized in the development of next-generation solar cells, LEDs, UV sensors, and high-pressure optical instruments. Full article

The aim of this work was to investigate the possibility of doping copper sulfide Cu₂S with selected fifth-group elements, potentially having a positive effect on the thermoelectric properties of the resulting materials. For the selected model structures, theoretical calculations and an analysis of the electronic structure and changes in the enthalpy of formation due to doping were performed using the WIEN2k package employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within density functional theory (DFT) formalism. Polycrystalline materials with the nominal composition of Cu₃₂S₁₅X₁ (X = P, As, Sb, Bi) were synthesized in quartz ampoules, then sintered using the spark plasma sintering (SPS) technique and “SPS melting” method. The chemical and phase compositions of the obtained sinters were studied by X-Ray diffraction (XRD) and scanning electron microscopy (SEM). Additionally, investigations of thermoelectric properties, i.e., electrical conductivity, Seebeck coefficient and thermal conductivity in the temperature range 300–920 K, were performed. The results of this study indicate that only phosphorus is successfully incorporated into the Cu₂S structure. Full article

We present the first comprehensive review of 62 migratory shorebird species in Mongolia, covering their ecological status, IUCN assessments at regional or national levels, population trends, threats, and conservation measures. Mongolia hosts a total of 62 shorebird species from twenty-two genera and seven families, with six species classified as globally threatened: the Critically Endangered Sociable Lapwing, the Endangered Siberian Sandplover, the Far Eastern Curlew, the Great Knot, and the Vulnerable Sharp-Tailed Sandpiper. Both national and global IUCN Red List assessments highlight Mongolia’s significance as a breeding and passage migrating site for globally threatened and Near-Threatened shorebirds. Species richness is higher in northern regions compared to the south, with the highest diversity found in areas with complex aquatic ecosystems. Global population trends indicate a decline in 61% of species, with 18% remaining stable, 16% of unknown status, and 5% increasing. At the national level, most species are stable (61%), 34% status is unknown, and 5% are decreasing. Anthropogenic-induced threats, including habitat loss and degradation, pollution, disturbance, and harvesting, pose significant risks to 69% of species, while natural disasters affect 11%. Additionally, 8% of species are impacted by accidental mortality and intrinsic factors, and 5% by changes in native species. Despite these threats, no specific conservation action plans exist for shorebirds in Mongolia. However, general conservation measures are in place, such as environmental and fauna protection laws, regulations on foreign trade in endangered species, and the establishment of protected areas under governmental resolutions. Mongolia also participates in international conventions like the Convention on Biological Diversity (CBD), Ramsar, and Migratory Species (CMS), and has developed national red lists, red books, and publications such as “A Summary Conservation Action Plan for Mongolian Birds”, “Important Bird Areas” to support conservation efforts. Full article

Vanellus (Charadriidae; Charadriiformes) comprises around 20 species commonly referred to as lapwings. In this study, by integrating cytogenetic and genomic approaches, we assessed the satellite DNA (satDNA) composition of one typical species, Vanellus chilensis, with a highly conserved karyotype. We additionally underlined its role in the evolution, structure, and differentiation process of the present ZW sex chromosome system. Seven distinct satellite DNA families were identified within its genome, accumulating on the centromeres, microchromosomes, and the W chromosome. However, these identified satellite DNA families were not found in two other Charadriiformes members, namely Jacana jacana and Calidris canutus. The hybridization of microsatellite sequences revealed the presence of a few repetitive sequences in V. chilensis, with only two out of sixteen displaying positive hybridization signals. Overall, our results contribute to understanding the genomic organization and satDNA evolution in Charadriiform birds. Full article

A single crystal of Bi₆Te₂O₁₅ was obtained from the melt of the solid-state reaction of Bi₂O₃ and TeO₃. Bi₆Te₂O₁₅ crystallizes in the Pnma space group (No. 62) and exhibits a three-dimensional network structure with a =10.5831(12) Å, b = 22.694(3) Å, c = 5.3843(6) Å, α = β = γ = 90°, V = 1293.2(3) ų, and Z = 4. The structure was determined using single-crystal X-ray diffraction. An asymmetric unit in the unit cell, Bi₃Te₁O_7.5, uniquely composed of four Bi³⁺ sites, one Te⁶⁺ site, and nine O²⁻ sites, was solved and refined. As a bulk phase, Bi₆Te₂O₁₅ was also synthesized and characterized using powder X-ray diffraction (XRD), infrared (FT-IR) spectrometry, and the thermogravimetric analysis (TGA) method. Through bond valence sum (BVS) calculations from the single crystal structure, Bi and Te cations have +3 and +6 oxidation numbers, respectively. Each Bi³⁺ cation forms a square pyramidal structure with five O²⁻ anions, and a single Te⁶⁺ cation forms a six-coordinated octahedral structure with O²⁻ anions. Since the lone-pair electron (Lp) of the square pyramidal structure, [BiO₅]⁷⁻, where the Bi⁺ cation occupies the center of the square base plane, exists in the opposite direction of the square plane, the asymmetric environments of all four Bi³⁺ cations were analyzed and explored by determining the local dipole moments. In addition, to determine the extent of bond strain and distortion in the unit cell, which is attributed to the asymmetric environments of the Bi³⁺ and Te⁶⁺ cations in Bi₆Te₂O₁₅, bond strain index (BSI) and global instability index (GII) were also calculated. We also investigated the structural, electronic, and optical properties of the structure of Bi₆Te₂O₁₅ using the full potential linear augmented plane wave (FP-LAPW) method and the density functional theory (DFT) with WIEN2k code. In order to study the ground state properties of Bi₆Te₂O₁₅, the theoretical total energies were calculated as a function of reduced volumes and then fitted with the Birch–Murnaghan equation of state (EOS). The band gap energy within the modified Becke–Johnson potential with Tran–Blaha parameterization (TB-mBJ) revealed a value of 3.36 eV, which was higher than the experimental value of 3.29 eV. To explore the optical properties of Bi₆Te₂O₁₅, the real and imaginary parts of the dielectric function, refraction index, optical absorption coefficient, reflectivity, the real part of the optical conductivity extinction function, and the energy loss function were also calculated. Full article

In this theoretical study, the electronic, structural, and optical properties of copper-doped zinc oxide (CZO) were investigated using the full-potential linearized enhanced plane wave method (FP-LAPW) based on the density functional theory (DFT). The Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) was employed to enhance the accuracy of the electronic structure description. The introduction of copper atoms as donors in the ZnO resulted in a reduction in the material’s band gap from 2.82 eV to 2.72 eV, indicating enhanced conductivity. This reduction was attributed to the Co-3d intra-band transitions, primarily in the spin-down configuration, leading to increased optical absorption in the visible range. The Fermi level of the pure ZnO shifted towards the conduction band, indicating metal-like characteristics in the CZO. Additionally, the CZO nanowires displayed a significant blue shift in their optical properties, suggesting a change in the energy band structure. These findings not only contribute to a deeper understanding of the CZO’s fundamental properties but also open avenues for its potential applications in optoelectronic and photonic devices, where tailored electronic and optical characteristics are crucial. This study underscores the significance of computational techniques in predicting and understanding the behavior of doped semiconductors, offering valuable insights for the design and development of novel materials for advanced electronic applications. Full article

The urban environment produces complex relationship among urban stressors that could change the levels of the steroid hormone, glucocorticoid (GCs). Studies that have evaluated baseline corticosterone (Cort) levels (the main GC in birds) and stress responses during development in urban and rural environments have obtained contrasting results. This ambiguity could partially be because the studies were carried out in altricial species, where parental care and sibling competition can affect Cort levels. Therefore, in this study, we compared levels of circulating baseline levels of CORT (blood sample obtained within 3 min of capture) and stress responses (blood sample obtained 30 min after capture) and the H/L ratio (an alternative method to measure stress) in chicks of a precocial bird, southern lapwings (Vanellus chilensis), from one rural (6 chicks), one urban low-polluted (13 chicks), and one urban high-polluted (10 chicks) site of Metropolitan Region of Santiago de Chile. We observed higher baseline Cort (2.41 ± 1.78 ng/mL) in the urban high-polluted site, a higher H/L ratio (0.51 ± 0.20) in the urban low-polluted site, and similar stress response across the three sites. We propose that the difference in stress physiology we observed within Santiago de Chile is because the two zones are at extremes in terms of stressors (noise, light, chemical, and human presence). It is unusual to find a precocious bird that lives in both urban and rural areas; therefore, the results of this study will advance our knowledge of the effect of the urban environment during the development of wildlife, which is relevant in terms of management and conservation. Full article

To examine the structural, optoelectronic, thermodynamic, and thermoelectric properties of KBaTh (Th = Sb, Bi) half-Heuslers, we used the full potential, linearized augmented plane wave (FP_LAPW) approach as in the Wien2K simulator. Generalized gradient approximation (GGA), technique, was used for the structural optimization. Mechanical stability and ductility were inherent characteristics of the studied KBaTh (Th = Sb, Bi). Having band gaps of 1.31 eV and 1.20 eV for the KBaTh (Th = Sb, Bi) compounds, they have a semiconducting character. The KBaTh (Th = Sb, Bi) compounds are suggested for use in optoelectronic devices based on studies of their optical characteristics. Thermoelectric properties were investigated using the Boltzmann transport provided by the BoltzTraP software. Since the acquired figures of merit (ZT) values for the KBaTh (Th = Sb, Bi) compounds are all almost equal to one at room temperature, this demonstrates that these substances can be used in thermoelectric devices. Additionally, we used the Slack method to determine the lattice thermal conductivity of KBaTh (Th = Sb, Bi). Our research shows that the half-Heusler compounds under investigation increase actuator response time and hence can be considered as good materials for actuators. Full article

Modern manufacturing is aiming for products that are readily available, environmentally sustainable, and energy efficient. This paper delves into the exploration of compounds meeting these criteria. Specifically, we investigate the structural, elastic, optoelectronic, and transport properties of XSnBr₃ (X = Rb/Cs) compounds utilizing the full-potential linearized augmented plane wave program (FP LAPW), a component of Wien2K software. Structural optimization is carried out through the generalized gradient approximation (GGA) approach, yielding lattice constants consistent with preceding numerical and experimental studies. The explored XSnBr₃ (X = Rb/Cs) materials exhibit ductility and mechanical stability. Notably, XSnBr₃ (X = Rb/Cs) displays a direct bandgap, signifying its semiconducting nature. The bandgap values, as determined by the modified Becke–Johnson (mBJ) approach, stand at 2.07 eV for X = Rb and 2.14 eV for XSnBr₃ (X = Rb/Cs). Furthermore, utilizing the BoltzTraP software’s transport feature, we investigate thermoelectric properties. Remarkably, XSnBr₃ (X = Rb/Cs) demonstrates impressive figures of merit (ZT) at room temperature, implying its potential to serve as a material for highly efficient thermoelectric devices. This research holds promise for contributing to the development of environmentally friendly and energy-efficient technologies. Full article

The primary objective of contemporary manufacturing is to produce items that are low-cost, environmentally friendly, and energy efficient. This study aimed to investigate compounds that fulfil these criteria, with a focus on CdCrO₃. The full potential linearized augmented plane wave program (FP LAPW), as in Wien2K, was employed to examine the structural, electronic, thermodynamic, and transport characteristics of the material. Structural optimization was carried out using generalized gradient approximation (GGA), with lattice constants that were deemed satisfactory based on previous theoretical and experimental results. Calculations of the magnetic characteristics of CdCrO₃ show that the Cr atoms are principally responsible for magnetism. The quasi-harmonic Debye model allows for the identification of thermodynamic properties including trends, the relative Debye temperature, thermal expansion parameter, relative volume, and heat capacity at various pressures and temperatures. At constant volume, a heat capacity of 52 J/mol K was determined. The thermoelectric properties were examined using the Boltzmann transport offered by the BoltzTrap program. At room temperature, CdCrO₃ had a figure of merit (ZT) value that was almost equal to one, indicating that it may be used to make thermoelectric devices with the highest possible efficiency. Full article

We present a comprehensive study on the structural, electronic, and optical properties of $V_{x}A{l}_{1-x}N$ ternary alloys using first-principles calculations. Our investigations employ the full-potential linearized augmented-plane-wave (FP-LAPW) method within the density functional theory (DFT) framework. The impact of varying vanadium composition (x = 0, 0.25, 0.5, 0.75, 1) on the structural, electronic, and optical characteristics of wurtzite $V_{x}A{l}_{1-x}N$ alloys is examined in detail. Our findings reveal a distinct nonlinear relationship between the lattice constant, bulk modulus, and the concentration of vanadium (x) in the $V_{x}A{l}_{1-x}N$ alloys. An analysis of the electronic band structures and densities of states reveals a metallic behavior in the $V_{x}A{l}_{1-x}N$ alloys, primarily driven by the V-d states near the Fermi energy. These results shed light on the electronic properties of the alloys, contributing to a deeper understanding of their potential for various applications. Furthermore, we calculate various optical properties, including the real and imaginary dielectric functions, refractive index, energy loss spectrum, and reflectivity. The obtained optical functions provide valuable insights into the optical behavior of the $V_{x}A{l}_{1-x}N$ alloys. The results contribute to the fundamental knowledge of these materials and their potential applications in various fields. Full article

Mitochondrial (mt) genome fragmentation has been discovered in all five parvorders of parasitic lice (Phthiraptera). To explore whether minichromosomal characters derived from mt genome fragmentation are informative for phylogenetic studies, we sequenced the mt genomes of 17 species of bird lice in Menoponidae and Laemobothriidae (Amblycera). Four species of Menoponidae (Actornithophilus sp. 1 ex [pied oystercatcher], Act. sp. 2 ex [masked lapwing], Austromenopon sp. 2 ex [sooty tern and crested tern], Myr. sp. 1 ex [satin bowerbird]) have fragmented mt genomes, whereas the other 13 species retain the single-chromosome mt genomes. The two Actornithophilus species have five and six mt minichromosomes, respectively. Aus. sp. 2 ex [sooty tern and crested tern] has two mt minichromosomes, in contrast to Aus. sp. 1 ex [sooty shearwater], which has a single mt chromosome. Myr. sp. 1 ex [satin bowerbird] has four mt minichromosomes. When mapped on the phylogeny of Menoponidae and Laemobothriidae, it is evident that mt genome fragmentation has occurred multiple times independently among Menoponidae and Laemobothriidae species. We found derived mt minichromosomal characters shared between Myrsidea species, between Actornithophilus species, and between and among different ischnoceran genera, respectively. We conclude that while mt genome fragmentation as a general feature does not unite all the parasitic lice that have this feature, each independent mt genome fragmentation event does produce minichromosomal characters that can be informative for phylogenetic studies of parasitic lice at different taxonomic levels. Full article

This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced by the calculated Poisson ratio, Cauchy pressure, and Pugh ratio values. Both compounds exhibit indirect band gaps (X-M), with the lowest points of the conduction bands located at the evenness point X and the highest points of the valence bands located at the symmetry point M. The principal peaks in the optical spectrum can be understood in light of the observed electronic structure. Full article

In the current study, the peculiar nonlinear optical (NLO) properties of KAgCh (Ch = S, Se) and their structural, electronic, and thermodynamic properties are computed utilizing the FP-LAPW (full-potential linearized augmented plane wave) approach as embedded in Wein2K code. The Perdew–Burke–Ernzerh of generalized gradient approximation (PBE-GGA) was considered for the structural optimization. The computed bandgaps are found to be 2.57 and 2.39 eV for KAgS and KAgSe, respectively. Besides the structural and electronic properties, we also computed the refractive indices n(ω), surface energy loss function (SELF), and nonlinear optical susceptibilities. The estimated refractive indices, energy band gap, and their frequency dependence for the investigated KAgCh (Ch = S, Se) compounds, along with the NLO coefficients, are found to be in good agreement with the earlier reports. These current findings suggest that KAgCh (Ch = S, Se) can be recommended for nonlinear optical applications in the near-infrared spectrum. Full article

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular and inverse Heusler alloys, Sc₂TiAl and Sc₂TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within the density functional theory. The optimized structural parameters were determined from the minimization of the total energy versus the volume of the unit cell. The band structure and DOS calculations were performed within the generalized gradient approximation (GGA) and modified Becke–Johnson approaches (mBJ-GGA), employed in the Wien2K code. The density of states (DOS) and band structure (BS) indicate the metallic nature of the regular structure of the two compounds. The total spin magnetic moments for the two compounds were consistent with the previous theoretical results. We calculated the elastic properties: bulk moduli, $B$, Poisson’s ratio, $\nu$, shear modulus, S, Young’s modulus (Y), and the B/s ratio. Additionally, we used Blackman’s diagram and Every’s diagram to compare the elastic properties of the studied compounds, whereas Pugh’s and Poisson’s ratios were used in the analysis of the relationship between interatomic bonding type and physical properties. Mechanically, we found that the regular and inverse full-Heusler compounds Sc₂TiAl and Sc₂TiSi were stable. The results agree with previous studies, providing a road map for possible uses in electronic devices. Full article