Strong Polarization Research Articles

Protruding‐Shaped Co Polarization Field on Ultrathin Covalent Triazine Framework Nanosheets for Efficient CO2 Photoreduction

AbstractSingle‐atom photocatalysts (SAPs) engineered on various supports offer a promising pathway to efficiently convert CO2 into high‐valued products. However, most SAPs with near‐planar metal atom coordination structure suffer from low conversion efficiency, mainly due to the weak local polarized electric field which retards the reaction kinetics. Herein, this study reports for the first time a photocatalyst which simultaneously integrates protruding‐shaped Co single atom and strong polarization field in ultrathin crystalline covalent‐triazine‐framework nanosheets (donate as Co1/CTF‐NSs). Both experimental results and theoretical simulations demonstrated that giant local polarization field is successfully triggered on the Co1/CTF‐NSs, which induced directional charge migration and greatly promoted the separation of photogenerated carriers. The protruding‐Co centers enhanced the overlap between CO2 2p and Co 3d orbitals, thereby facilitating a strong affinity for CO2 adsorption. Furthermore, the local polarization fields between the protruding‐Co and CO2 drove the injection of a substantial number of electrons from Co 3d into CO2 π antibonding orbitals, leading to the effective activation and reduction of the CO2 molecules. Consequently, the as‐synthesized Co1/CTF‐NSs exhibited a remarkable CO production rate of 5391 µmol g−1 h−1 and a high selectivity (97.3%) under visible light irradiation, which represents one of the best molecular framework photocatalysts to date.

Effects of ionic liquids on the vapor–liquid equilibriumof 1,3,5-trioxane–water system at 101.3 kPa

Increasing the 1,3,5-trioxane (TOX) concentration in the equilibrated vapor phase of TOX–H2O system has been recognized as a challenge for the azeotrope. Ionic liquids (ILs) were used to improve the relative volatility of TOX to H2O and destroy the azeotrope in the TOX–H2O system. The vapor–liquid equilibrium of TOX–H2O system at 101.3 kPa was studied with the addition of 1-butyl-3-methylimidazolium hydrogen sulfate, 1-hexyl-3-methylimidazolium hydrogen sulfate and 1-butyl-3-methylimidazolium nitrate, respectively. The results showed that the volatility of TOX increased with the increase in IL dosage. And the volatility of water decreased with the increase in IL dosage. The relative volatility of TOX to H2O was improved with the increase in ILs dosage. The azeotrope could be destroyed with an IL mole fraction of about 0.10. A non-random two-liquid (NRTL) model was successfully used to correlate the experimental data. The interaction parameters were obtained by fitting the experimental data with the model. The results indicated that a strong interaction existed between ILs and water. The strong interaction improved the volatility of TOX and inhibited the volatility of water, and then intensified the relative volatility of TOX to H2O. The results showed that an ILs with strong polarity and hydrophilicity may be a potential additive to improve the TOX concentration in the equilibrated vapor phase.

Ambiphilic Reactivity of SF5‐Alkynes Applied to Regioselective and Stereodivergent Halogenation Reactions: An Experimental and Theoretical Case Study

AbstractWe explored the ambiphilic reactivity of SF5‐alkynes, and we proved they can act as both nucleophiles and electrophiles. We selected halogenation reactions as benchmark reactions and developed highly selective stereodivergent hydrohalogenation (I, Br, Cl, F) reactions of SF5‐alkynes. The stereochemistry is finely controlled thanks to the nature of the acids used (strong or soft) in the presence of halide source, while the high regioselectivity is governed by the strong polarization of SF5‐alkynes. Mechanistic studies supported by DFT calculations shed light on two different reaction mechanisms responsible of the excellent stereocontrol. This stereoselectivity was quantitatively rationalized with the ASM and EDA methods. A few dihalogenation reactions are reported and DFT calculations rationalize this cis‐stereoselectivity. Relative configuration of all the SF5‐haloalkenes was unambiguously determined by X‐ray diffraction. Noteworthy, several post‐functionalization reactions such as cross‐couplings, cyanation and reductions are described to strengthen the synthetic potential.

Propeller shaped triarylamine acid: An ultra-sensitive fluorescence probe for distinguishing propanol isomers and water sensing in organic solvents

The photophysical properties of conformationally flexible (TPA-C) and partially rigidified (Cz-C) triarylamine acids were explored in solid as well as solution state and correlated with the structure. TPA-C and Cz-C exhibited moderate solid-state fluorescence (Φf = 6.2 % (TPA-C) and 5.6 % (Cz-C)) and self-reversible mechanofluorochromism. TPA-C produced fluorescent polymorphs (TPA-C-1 and TPA-C-2) with tunable fluorescence. TPA-C-1 showed unusual carboxylic acid intermolecular interactions whereas TPA-C-2 and Cz-C showed usual carboxylic acid dimer. TPA-C exhibited strong solvent polarity dependent tunable fluorescence (Φf = 0.01 to 0.11 compared to quinine sulphate standard) but Cz-C was non-emissive in the solution state. The dual emissive TPA-C showed highly sensitive fluorescence changes in organic solvents (CH3CN, THF, DMF, EtOH) when trace amount of water was added. In CH3CN, TPA-C showed weak fluorescence at 474 nm and addition of water (1 %) exhibited significant blue shift (λmax = 416 nm). The fluorescence intensity was gradually decreased with blue shifting in DMF, THF and EtOH with water addition. Importantly, TPA-C showed drastically different fluorescence in n-propanol (n-PA) and iso-propanol (IPA). TPA-C in n-PA showed fluorescence at 408 nm that was clearly red shifted to 438 nm with 0.1 % addition of IPA. The limit of detection (LOD) of water in CH3CN, DMF, THF and EtOH by TPA-C revealed 0.02, 0.7, 0.08 and 0.77 %, respectively. The LOD of IPA sensing in n-PA is 0.05 % and indicated the very efficient sensing and distinguishing propanol isomers. Thus, simple triphenylamine acid showed excellent water sensing and propanol isomers discrimination that could be attributed to the twisted intramolecular charge transfer (TICT) formation.

Strongly Bound Excitons and Anisotropic Linear Absorption in Monolayer Graphullerene.

Graphullerene is a novel two-dimensional carbon allotrope with unique optoelectronic properties. Despite significant experimental characterization and prior density functional theory calculations, unanswered questions remain as to the nature, energy, and intensity of the electronic and optical excitations. Here, we present first-principles calculations of the quasiparticle band structure, neutral excitations, and absorption spectra of monolayer graphullerene and bulk graphullerite, employing the GW-Bethe-Salpeter equation (GW-BSE) approach. We show that strongly bound excitons dominate the absorption spectrum of monolayer graphullerene with binding energies up to 0.8 eV, while graphullerite exhibits less pronounced excitonic effects. Our calculations also reveal a strong linear polarization anisotropy, reflecting the in-plane structural anisotropy from intermolecular coupling between neighboring C60 units. We further show that the presence of Mg atoms, crucial to the synthesis process, induces structural modifications and polarizability effects, resulting in a ∼1 eV quasiparticle gap renormalization and a reduction in the exciton binding energy to ∼0.6 eV.

A spin-polarized DFT analysis of the physical attributes of vacancy ordered Rb2TcCl6 double perovskite for optoelectronic and spintronics

Due to their versatile properties, vacancy-ordered double perovskites offer a wide range of potential uses due to their versatile properties. We have thoroughly examined the physical characteristics of vacancy-ordered Rb2TcCl6 in its cubic phase by employing the spin-polarized computations. The ground state energy and optimum structural parameters are obtained in order to assess the structural stability, which is further validated using the tolerance factor and formation energy values. The ductile character of Rb2TcCl6 is revealed by a comprehensive evaluation of mechanical properties. Vickers hardness factor suggests that Rb2TcCl6 can withstand against pressure-induced disturbance more strongly. A direct bandgap for spin-up is measured up to 2.33 eV, while for spin-dn it is 2.02 eV. According to the magnetic moments of 2.69 μB, Rb2TcCl6 is an attractive material for spintronic devices. A number of optical parameters are determined. For optoelectronic applications, Rb2TcCl6 is an excellent choice due to its strong polarization in the visible and ultraviolet regions, as shown by its optical characteristics.

Spin angular momentum-encoded single-photon emitters in a chiral nanoparticle-coupled WSe2 monolayer.

Spin angular momentum (SAM)-encoded single-photon emitters, also known as circularly polarized single photons, are basic building blocks for the advancement of chiral quantum optics and cryptography. Despite substantial efforts such as coupling quantum emitters to grating-like optical metasurfaces and applying intense magnetic fields, it remains challenging to generate circularly polarized single photons from a subwavelength-scale nanostructure in the absence of a magnetic field. Here, we demonstrate single-photon emitters encoded with SAM in a strained WSe2 monolayer coupled with chiral plasmonic gold nanoparticles. Single-photon emissions were observed at the nanoparticle position, exhibiting photon antibunching behavior with a g(2)(0) value of ~0.3 and circular polarization properties with a slight preference for left-circular polarization. Specifically, the measured Stokes parameters confirmed strong circular polarization characteristics, in contrast to emitters coupled with achiral gold nanocubes. Therefore, this work provides potential insights to make SAM-encoded single-photon emitters and understand the interaction of plasmonic dipoles and single photons, facilitating the development of chiral quantum optics.

A MeerKAT Polarization Survey of Southern Calibration Sources

We report on full-Stokes L-band observations of 98 MeerKAT calibration sources. Linear polarization is detected in 71 objects above a fractional level of 0.2%. We identify ten sources with strong fractional linear polarization and low Faraday rotation measure that could be suitable for wide-band absolute polarization calibration. We detect significant circular polarization from 24% of the sample down to a detection level of 0.07%. Circularly polarized emission is seen only for flat spectrum sources α > −0.5. We compare our polarized intensities and Faraday synthesis results to data from the NVSS at 1400 MHz and the ATCA SPASS survey at 2300 MHz. NVSS data exist for 54 of our sources and SPASS data for 20 sources. The percent polarization and rotation measures from both surveys agree well with our results. The residual instrumental linear polarization for these observations is measured at 0.16%, and the residual instrumental circular polarization is measured at 0.05%. These levels may reflect either instabilities in the relative bandpass between the two polarization channels with either time or antenna orientation, or atmospheric/ionospheric variations with pointing direction. Tracking of the hourly gain solutions on J0408-6545 after transfer of the primary gain solutions suggests a deterioration of the gain stability by a factor of several starting about 2 hr after sunrise. This suggests that observing during the nighttime could dramatically improve the precision of polarization calibration.

The politics of development in Ecuador: Accounting for plural rationalities

AbstractRecent protests and tense elections in Ecuador suggest a strong polarization regarding the development model. The diversity of vindications underscores the plurality of development notions, rendering it a wicked problem, which is characterized by the presence of multiple definitions. Employing sociocultural viability theory, four ideal‐typical and irreducible development models are found, illustrated by neoliberalism, developmentalism, multiple postdevelopmentalist alternatives among which Buen Vivir is the most representative, and a chimera. Locating the most important current political movements and parties in this cultural map allows us to make sense of Ecuador's political landscape and to point to ways to address this problem effectively and legitimately by producing clumsy development models, which seek to incorporate all worldviews.

Binary Organic Solar Cells with Exceeding 19% Efficiency via the Synergy of Polyfluoride Polymer and Fluorous Solvent.

Rational molecular design and suitable device engineering are two important strategies to boost the efficiencies in organic solar cells (OSCs). Yet these two approaches are independently developed, while their synergy is believed to be more productive. Herein, a branched polyfluoride moiety, heptafluoroisopropoxyl group, is introduced into the side chains of conjugated polymers for the first time. Compared with the conventional alkyl chain, this polyfluoride chain can endow the resulting polymer namely PF7 with highly packing order and strong crystallinity owing to the strong polarization and fluorine-induced interactions, while good solubility and moderate miscibility are retained. As a result, PF7 comprehensively outperforms the state-of-the-art polymer PM6 in photovoltaic properties. More importantly, based on the solubility of heptafluoroisopropoxyl groups in fluorous solvents, a new post-treatment denoted as fluorous solvent vapor annealing (FSVA) is proposed to match PF7. Differing from the existing post-treatments, FSVA can selectively reorganize fluoropolymer molecules but less impact small molecules in blend films. By employing the synergy of fluoropolymer and fluorous solvent, the device achieves a remarkable efficiency of 19.09%, which is among the best efficiencies in binary OSCs. The polymer PF7 and the FSVA treatment exhibit excellent universality in various OSCs with different material combinations or device architectures.

Impedance spectra of soft ionics

Impedance spectroscopy is widely adopted for probing the charge and charge mobility of soft ion-conducting media, such as synthetic membranes and biological tissue. The spectra exhibit a variety of distinctive signatures, but the physical basis of these is not well understood, e.g. models have not previously accounted for viscoelasticity, hydrodynamics or microstructural heterogeneity. This study explores a physically grounded continuum model that captures how these factors shape conductivity spectra. Nonlinear thermodynamics and linearised dynamics of a viscous electrolyte and compressible, elastic polymer network are coupled under the forcing of an oscillatory electric field. The model is solved in a one-dimensional spatially periodic unit cell, reporting conductivity and dielectric permittivity spectra, including Nyquist representations. Whereas rigid microstructures exhibit ion-diffusion-controlled relaxation, which manifests as a low-frequency dielectric ‘constant’, hydrodynamic and elastic forces contribute to a strongly diverging dielectric permittivity at low frequencies for heterogeneous anionic microstructures. The model also captures distinctive characteristics of experimentally reported impedance spectra for films bearing alternating layers of cationic and anionic charge, again highlighting the role of coupled hydrodynamic, elastic and electrical forces. Sufficiently thin and highly charged bilayers exhibit a notably low high-frequency conductivity. This is explained by strong low-frequency electrostatic polarisation and counter-ion release. The one-dimensional solutions computed herein provide a foundation for much more challenging computations in two and three dimensions.

Deep-subwavelength single grooves prepared by femtosecond laser direct writing on Si

Abstract It is well known that, femtosecond-laser pulses are easy to spontaneously induce deep-subwavelength periodic surface structures on transparent dielectrics, but not on non-transparent semiconductors. Nevertheless, in the study we demonstrate that by high-NA 800-nm femtosecond-laser direct writing with controlling the pulse energy and scanning speed in the near-damage-threshold regime, polarization-dependent deep-subwavelength single grooves with linewidths of ~180 nm can be controllably prepared on Si. Generally, the single-groove linewidth increases slightly with the increase of pulse energy and the decrease of scanning speed, whereas the single-groove depth significantly increases from ~300 to ~600 nm with the decrease of scanning speed, or even over 1 μm with the multi-processing, indicating the characteristics of transversal clamping and longitudinal growing of such deep-subwavelength single grooves. Then, EDS composition analysis of the near-groove region confirms that the single-groove formation tends to be an ultrafast, non-thermal ablation process, and the oxidized deposits nearby the grooves are easy to clean up. Furthermore, the results showing the strong dependence of groove orientation on laser polarization, and the occurrence of double-groove structures due to the interference of pre-formed orthogonal grooves, both indicate that the extraordinary field enhancement of strong polarization sensitiveness in the deep-subwavelength groove plays an important role for single-groove growth with high stability and collimation.

Molecular Structures, Dipole Moments, and Electronic Properties of β-HMX under External Electric Field from First-Principles Calculations.

In order to investigate the impact of an external electric field on the sensitivity of β-HMX explosives, we employ first-principles calculations to determine the molecular structure, dipole moment, and electronic properties of both β-HMX crystals and individual β-HMX molecules under varying electric fields. When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1-N3/N1'-N3') of the triggering bond, an increase in the main Qnitro (N3, N3') value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. Among these directions, the [010] direction exhibits the highest sensitivity, which can be attributed to the significantly smaller effective mass along the [010] direction compared with the [001] and [100] directions. Moreover, the application of an external electric field along the Y direction of the coordinate system on individual β-HMX molecules reveals that the strong polarization effect induced by the electric field enhances the decomposition of the N1-N3 bonds. In addition, due to the periodic potential energy of β-HXM crystal, the polarization effect of β-HMX crystal caused by an external electric field is much smaller than that of a single β-HXM molecule.

In situ/Operando Synchrotron Radiation Analytical Techniques for CO2/CO Reduction Reaction: From Atomic Scales to Mesoscales.

Electrocatalytic carbon dioxide/carbon monoxide reduction reaction (CO(2)RR) has emerged as a prospective and appealing strategy to realize carbon neutrality for manufacturing sustainable chemical products. Developing highly active electrocatalysts and stable devices has been demonstrated as effective approach to enhance the conversion efficiency of CO(2)RR. In order to rationally design electrocatalysts and devices, a comprehensive understanding of the intrinsic structure evolution within catalysts and micro-environment change around electrode interface, particularly under operation conditions, is indispensable. Synchrotron radiation has been recognized as a versatile characterization platform, garnering widespread attention owing to its high brightness, elevated flux, excellent directivity, strong polarization and exceptional stability. This review systematically introduces the applications of synchrotron radiation technologies classified by radiation sources with varying wavelengths in CO(2)RR. By virtue of in situ/operando synchrotron radiationanalytical techniques, we also summarize relevant dynamic evolution processes from electronic structure, atomic configuration, molecular adsorption, crystal lattice and devices, spanning scales from the angstrom to the micrometer. The merits and limitations of diverse synchrotron characterization techniques are summarized, and their applicable scenarios in CO(2)RR are further presented. On the basis of the state-of-the-art fourth-generation synchrotron facilities, a perspective for further deeper understanding of the CO(2)RR process using synchrotron radiation analytical techniques is proposed.

In situ/Operando Synchrotron Radiation Analytical Techniques for CO2/CO Reduction Reaction: From Atomic Scales to Mesoscales

AbstractElectrocatalytic carbon dioxide/carbon monoxide reduction reaction (CO(2)RR) has emerged as a prospective and appealing strategy to realize carbon neutrality for manufacturing sustainable chemical products. Developing highly active electrocatalysts and stable devices has been demonstrated as effective approach to enhance the conversion efficiency of CO(2)RR. In order to rationally design electrocatalysts and devices, a comprehensive understanding of the intrinsic structure evolution within catalysts and micro‐environment change around electrode interface, particularly under operation conditions, is indispensable. Synchrotron radiation has been recognized as a versatile characterization platform, garnering widespread attention owing to its high brightness, elevated flux, excellent directivity, strong polarization and exceptional stability. This review systematically introduces the applications of synchrotron radiation technologies classified by radiation sources with varying wavelengths in CO(2)RR. By virtue of in situ/operando synchrotron radiationanalytical techniques, we also summarize relevant dynamic evolution processes from electronic structure, atomic configuration, molecular adsorption, crystal lattice and devices, spanning scales from the angstrom to the micrometer. The merits and limitations of diverse synchrotron characterization techniques are summarized, and their applicable scenarios in CO(2)RR are further presented. On the basis of the state‐of‐the‐art fourth‐generation synchrotron facilities, a perspective for further deeper understanding of the CO(2)RR process using synchrotron radiation analytical techniques is proposed.

Aromatic poly (amino acids) as an effective low-temperature demulsifier for treating crude oil-in-water emulsions

Amphiphilic aromatic poly (amino acids) polymers were designed as biodegradability demulsifiers with higher aromaticity, stronger polarity, and side chain-like combs. The effects of demulsifier dosage, structural characteristics and emulsion properties such as pH, salinity, and oil content on the demulsification efficiency were investigated. The results show that the poly (L-glutamic-benzyl ester)-block-poly (L-phenylalanine) (PBLG15-b-PPA15) as the demulsifier can remove more than 99.97% of the oil in a 5.0 wt% oil-in-water (O/W) emulsion at room temperature within 2 min. The poly (L-tyrosine)-block-poly (L-phenylalanine) (PTyr15-b-PPA15) with environmental durability demonstrates high effectiveness, universality, and demulsification speed. It achieves a remarkable demulsification efficiency of up to 99.99% for a 20.0 wt% O/W emulsion at room temperature. The demulsification mechanism indicates that demulsifiers have sufficient interfacial activity can quickly migrate to the oil-water interface after being added to the emulsions. Additionally, when demulsifiers are present in a continuous phase in the molecular form, their "teeth" side chains are beneficial for increasing coalescence and flocculation capacities. Furthermore, according to the Density Functional Theory (DFT) calculations, enhancing the intermolecular interactions between demulsifiers and the primary native surfactants that form an oil-water interfacial film is a more efficient approach to reducing demulsification temperature and improving demulsification efficiency and rate.

Hidden Real Topology and Unusual Magnetoelectric Responses in Two-Dimensional Antiferromagnets.

Recently, the real topology has been attracting widespread interest in two dimensions (2D). Here, based on first-principles calculations and theoretical analysis, the monolayer Cr2Se2O (ML-CrSeO) is revealed as the first material example of a 2D antiferromagnetic (AFM) real Chern insulator (RCI) with topologically protected corner states. Unlike previous RCIs, it is found that the real topology of the ML-CrSeO is rooted in one certain mirror subsystem of the two spin channels, and cannot be directly obtained from all the valence bands in each spin channel as commonly believed. In particular, due to antiferromagnetism, the corner modes in ML-CrSeO exhibit strong corner-contrasted spin polarization, leading to spin-corner coupling (SCC). This SCC enables a direct connection between spin space and real space. Consequently, large and switchable net magnetization can be induced in the ML-CrSeO nanodisk by electrostatic means, such as potential step and in-plane electric field, and the corresponding magnetoelectric responses behave like a sign function, distinguished from that of the conventional multiferroic materials. This work considerably broadens the candidate range of RCI materials, and opens up a new direction for topo-spintronics and 2D AFM materialsresearch.

Ultra‐High Energy Density in Cyanoethyl Biomass Polymers

AbstractDielectric polymers are essential to capacitive capacitors widely used in modern electronic and electrical systems. Most useful dielectric polymers are derived from petroleum while environmentally sustainable dielectric biomass remains mostly unexplored although they are abundant, renewable, and cost‐effective. Here an ultrahigh energy density in cyanoethyl cellulose (CEC) and cyanoethyl pullulan (CEP) obtained by replacing the hydroxyl groups of cellulose and pullulan with cyanoethyl is reported. Large dielectric constants of 16.7 and 20.0 in CEC and CEP due to the strong polarity of cyanoethyl which are comparable to high‐dielectric ferroelectric polymers are shown. CEC and CEP show nearly no degradation of the dielectric constant with increasing electric fields, inhabiting the early polarization saturation and thus leading to improved energy density, which is different from relaxor ferroelectric polymers. Consequently, solution‐processable CEP films exhibit an ultrahigh discharged energy density of 28.2 J cm−3 with an efficiency of 72% at 600 MV m−1, outperforming other all‐organic dielectric biomass materials. The work paves the way for the development of high‐performance dielectric biomass for energy storage applications.

Hybrid of micro-aramid and nano-alumina prominently enhanced the wear resistance of polytetrafluoroethylene composites

Polymer self-lubricating composites are key in reducing energy consumption from friction, boasting self-lubrication, remarkable wear, and corrosion resistance. This study delves into the unexpected synergy between micro-aramid and nano-Al2O3 in enhancing PTFE’s wear resistance. The results exhibit that the optimal hybrid of 15 vol.% micro-aramid and 1 vol.% nano-Al2O3 particles enhanced the PTFE composites has carried out the best tribological properties, showing synergistic anti-friction and anti-wear effects and obtaining the very low wear rate of 8.73 × 10−7 mm3/Nm, which is decreased by 53% and 98.7% in comparison with separate enhancement of the PTFE composites with 15 vol.% micro-aramid and 1 vol.% nano-Al2O3, respectively. In-depth characterization and analysis of the friction interface are confirmed that PTFE generating carboxylic acid groups during the friction process chelated with the dual steel surface, micro-aramid producing the interaction of the strong polarity with the dual steel, and mechanical stress and high flash temperature promoting friction sintering of nano-Al2O3 to enhance bearing capacity are cooperatively endowed a robustness protective tribofilm with easy shearing and high bearing properties, which effectively enhances the tribological properties of PTFE composites, providing a reference for the research and design of new nano composites with ultra-low wear and self-lubricating properties.

Phase stability and physical behaviour of Fe3Pd, FePd and FePd3 binary intermetallic compounds

The FP-LAPW method is used to examine the physical properties of Fe–Pd binary intermetallic compounds. The calculated formation enthalpies indicate that FePd and FePd3 compounds are thermodynamically stable in L10 and L12 phases, respectively, and the ferromagnetic Fe3Pd can be formed in a tetragonal Z1 structure with a small negative formation enthalpy. The elastic coefficients and their related parameters show that all compounds are mechanically stable and ductile in nature. The FePd-L10 is the harder compound and Fe3Pd-Z1 exhibits the highest anisotropy. The band structure, the TDOS profile and the charge density distribution show that these compounds are ferromagnetic with a metallic character and covalent-metallic bonds. The PDOS shows that the Pd-4d and Fe-3d states are dominant, and the asymmetry of Fe-3d states is behind the system strong spin polarization. The calculated magnetic moments agree well with previous theoretical results. The thermodynamic parameters are determined using the quasi-harmonic Debye model.