Low field magnetocaloric effect and heat capacity of A-site ordered NdBaMn2O6 manganite

The magnetocaloric effect (MCE) in the A-site ordered manganite NdBaMn₂O₆ is studied. The MCE in this compound has an anomalous behavior. In low magnetic fields, the abrupt transitions between the direct and inverse magnetocaloric effects are observed. In a relatively strong magnetic field , the direct and inverse effects are observed only at cooling, while the heating mode reveals only an inverse MCE. The value of the MCE ( and for  kOe) does not reach high values, but the proximity of the effects occurring at room temperatures expects the use of both effects in the magnetic cooling technology.     

Thermal and magnetothermal properties of La0.5Pr0.5Mn2Si2

The thermal and magnetothermal properties of La_0.5Pr_0.5Mn₂Si₂ and isostructural LaFe₂Si₂ intermetallic compounds in the temperature range 4.5-303 K are reported with and without applied magnetic field. The electronic, lattice, and magnetic contributions to the heat capacity of La_0.5Pr_0.5Mn₂Si₂ are determined and analyzed. We have determined and from heat capacity experiments; the values are in line with those from the magnetization measurements. We conclude that in order to observe the anomaly in the heat capacity data around in the system, the transition around should occur in a narrow temperature interval.     

Quantum critical behaviour in doped Y bB12 studied by ab initio calculations

The Kondo insulator Y bB₁₂ is known to undergo a transition to the metallic state with doping or under an external magnetic field. Within the virtual crystal approximation (VCA), we calculated the occupation of the Yb 4f and 5d shells, and , as a function of doping of Y bB₁₂ with the rare earths Tm and Lu. We found that exhibits an anomalous change at the critical concentration of the dopant, in agreement with experiment ( for Y b_1−xLu_xB₁₂ and for Y b_1−xTm_xB₁₂). We suggest that the critical behaviour seems to be strictly connected with the change of and in consequence the change of the Yb valency.     

Model calculations of the energy band structures of double stranded DNA in the presence of water and Na ions

Using the ab initio Hartree-Fock crystal orbital method in its linear combination of atomic orbitals form we have calculated the band structures of poly(-) and poly(-). Here, besides the nucleotide bases, the sugar and phosphate parts of the nucleotide were also taken into account together with their first water shell and Na⁺ ions. We use the notation with a tilde above the abbreviation of a base for the whole nucleotide; for instance poly() means a guanine base with the deoxyribose and PO₄⁻ groups to which it is bound. The obtained band structures were compared with previous single chain calculations as well as with the earlier poly(-) and poly(-) calculation without water but in the presence of counterions. One finds that all the bands of poly(-) and poly(-) are shifted considerably upwards as compared to the previous single chain results (poly(), poly(), poly() and poly()). This effect is explained by the ∼0.2e charge transfer from the sugars of both chains to the nucleotide bases. The fundamental gaps between the nucleotide base-type highest filled and lowest unfilled bands are decreased in both cases by 1-3 eV, because the valence bands are purine-type and the conduction bands pyrimidine-type, respectively, while in the case of single homopolynucleotides they belong to the same base. We also pointed out that the LUMO is mainly Na⁺-like in both investigated cases and several unoccupied bands (belonging to the Na⁺ ions, the phosphate group and the water molecules) can be found between this and the first unoccupied pyrimidine-like empty band.     

The effect of the Bi source on optical properties of Bi2Te3 nanostructures

nanostructures were synthesized by using different Bi sources via a simple solvothermal process, in which and BiCl₃ were used as the Bi sources. Optical properties of nanostructures prepared with and BiCl₃ as the Bi sources were investigated by micro-Raman spectroscopy. The Raman scattering spectrum of hexagonal nanoplates prepared by using as the Bi source shows that the infrared (IR) active mode A_1u, which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shows up clearly in the Raman scattering spectrum. We attribute the appearance of the infrared active A_1u mode in the Raman spectrum to crystal symmetry breaking of hexagonal nanoplates. However, the Raman scattering spectrum of nanostructures with irregular shape prepared by using as the Bi source only exhibits the two characteristic Raman modes of crystals. Micro-Raman measurements on nanostructures with different morphologies offer us a potential way to tailor optical properties of nanostructures by controlling the morphologies of the nanostructures, which is very important for practical applications of nanostructures in thermoelectric devices.     

Possible coexistence of superconductivity and magnetism in intermetallic NiBi3

NiBi₃ polycrystals were synthesized via a solid state method. X-ray diffraction analysis shows that the main phase present in the sample corresponds to NiBi₃ in a weight fraction of 96.82 % according to the refinement of the crystalline structure. SEM - EDS and XPS analysis reveal a homogeneous composition of NiBi₃, without Ni traces. The powder superconducting samples were studied by performing magnetic measurements. The superconducting transition temperature and critical magnetic fields were determined as , Oe and Oe. The superconducting parameters were , , and κ=5.136. Isothermal measurements below the transition temperature show an anomalous behavior. Above the superconducting transition the compound presents ferromagnetic characteristics up to 750 K, well above the Ni Curie temperature.     

Problems with power content beam parameter product

The M² beam propagation factor is widely used to characterize the quality of laser radiation and its propagation. When M² is defined by the second-moments, M² ? 1 holds in the paraxial approach. For many applications it is more convenient to use the power content values (normally η = 86.5%), also proposed by ISO. For the corresponding power content factor, it is often assumed that also holds. We have demonstrated previously that for a superposition of two coherent Gauss-Laguerre modes with radial symmetry, the 86.5% value of [6]. In recent years, has also been presented experimentally for a superposition of axially shifted Gaussian beams [7]. The problems with power content for axial superposition of Gaussian beams are discussed. In this paper it is shown that the 86.5% power content value can not be smaller than one for a coherent superposition of axially shifted Gaussian beams with radial symmetry presented in Ref. [7]. A superposition of two Gaussian beams with different waists and without shift is also discussed, and the corresponding of such beam can be smaller than one, depending strongly on the power content value η. For low power content values η and a large (or very small) ratio of the two different waists approaches zero. These investigations demonstrate that is not a suitable parameter to characterize laser radiation.     

First-principles study on the formation energies of intrinsic defects in LiNbO3

First-principles plane-wave ultrasoft pseudopotential method within local density approach (LDA) has been used to study three possible vacancy-defect models for non-stoichiometric lithium niobate (LiNbO₃): (1) the oxygen-vacancy model , (2) the niobium-vacancy model , and (3) the lithium-vacancy model . The corresponding formation energies are obtained via energy minimization of a supercell. In Nb-rich environment, the calculated defect formation energies, both under oxidation and reduction conditions, show little effect on the intrinsic defect structures. We find that the lithium vacancy model has the most stable configuration in the non-stoichiometric lithium niobate crystals. Our calculations also show that the formation of any type of neutral defects and Frenkel pairs in a Nb-rich environment is difficult.     

Structural, elastic, electronic and magnetic properties of ThCr2Si2 from first-principles calculations

The tetragonal (s.g. I4/mmm; #139) ThCr₂Si₂ is widely known as a structural type of the broad family of the so-called 122-like ternary phases which includes now more than 800 members. Among them the superconducting iron-pnictides (discovered in 2008, -earth metals) and the newest superconducting iron-chalcogenides (discovered in 2010, metals) have attracted recently enormous interest in this class of materials. Meanwhile, the data about the electronic, magnetic, and elastic properties of the ThCr₂Si₂ phase itself are still practically absent. Here, by means of first-principles calculations, the optimized structural parameters, spin ordering of the magnetic ground state, independent elastic constants, bulk, shear, and Young’s moduli, elastic anisotropy indexes, total and partial densities of states, and inter-atomic bonding picture for ThCr₂Si₂ were obtained for the first time and analyzed in comparison with the aforementioned most popular 122-like systems and .     

The magnetocaloric effect and low temperature specific heat of SmNi

The magnetocaloric effect (MCE) in a magnetic SmNi sample was evaluated from magnetization and heat capacity measurements. The MCE phenomena in the vicinity of magnetic phase transitions in terms of magnetic entropy change, , and adiabatic temperature change, , are reported. Isothermal magnetization measurements at several temperatures around the transition were carried out and used for versusT calculations. A similar dependence of the magnetic entropy change was evaluated from heat capacity C_p(T) measurements under zero field and 5 T. The SmNi system provides magnetic refrigerants that induce an adiabatic cooling of about during the magnetization process with a field of 5 T in the temperature range of 35-45 K. The temperature dependence of C_p(T) is analyzed in terms of the magnetic and the lattice contributions.     

Isothermal magnetic entropy behavior in Tb5Si3 : Sign reversal and non-monotonic variation with temperature, and implications

The magnetic entropy change (), a measure of the magnetocaloric effect, in Tb₅Si₃, a compound exhibiting unusual positive magnetoresistance following a magnetic-field-induced transition below the magnetic transition temperature (∼69 K), has been investigated. We found that is negative in the paramagnetic state. At the magnetic transition temperature, shows a sign reversal from a negative value (in the paramagnetic state) to a positive value (in the magnetically ordered state). The high-field state, which is interestingly the high resistive state, is found to be associated with higher entropy, i.e., large positive , behaving like a paramagnet. On the basis of this observation, we conclude that the magnetic field induces magnetic fluctuations in the system resulting in positive magnetoresistance, thereby rendering support to the idea of inverse metamagnetism in this compound. In addition, we note that the Arrott plots present an interesting scenario.     

Stretch-bend combination polyads in the ÃAu state of acetylene, C2H2

Rotational analyses are reported for a number of newly-discovered vibrational levels of the S₁-trans (ùA_u) state of C₂H₂. These levels are combinations where the Franck-Condon active and vibrational modes are excited together with the low-lying bending vibrations, and . The structures of the bands are complicated by strong a- and b-axis Coriolis coupling, as well as Darling-Dennison resonance for those bands that involve overtones of the bending vibrations. The most interesting result is the strong anharmonicity in the combinations of (trans bend, a_g) and (in-plane cis bend, b_u). This anharmonicity presumably represents the approach of the molecule to the trans-cis isomerization barrier, where ab initio results have predicted the transition state to be half-linear, corresponding to simultaneous excitation of and . The anharmonicity also causes difficulty in the least squares fitting of some of the polyads, because the simple model of Coriolis coupling and Darling-Dennison resonance starts to break down. The effective Darling-Dennison parameter, K₄₄₆₆, is found to increase rapidly with excitation of , while many small centrifugal distortion terms have had to be included in the least squares fits in order to reproduce the rotational structure correctly. Fermi resonances become important where the K-structures of different polyads overlap, as happens with the 2¹3¹B¹ and 3¹B³ polyads (B = 4 or 6). The aim of this work is to establish the detailed vibrational level structure of the S₁-trans state in order to search for possible S₁-cis (¹A₂) levels. This work, along with results from other workers, identifies at least one K sub-level of every single vibrational level expected up to a vibrational energy of 3500 cm⁻¹.     

Magnetoelastic instability in Ising-like models

The magnetoelastic instability in nanostructured ring-shaped Ising-like spin 1/2 model has been investigated by using the exact diagonalization method. It is found that there exists two critical anisotropy parameters and () in the phase diagram. As the anisotropy parameter , the magnetoelastic transition from dimerized phase to uniform phase is a first order transition with an increase of the lattice spring constant. While for , the transition is continuous. Another critical value divides the different lattice distortion behavior as the anisotropy is strengthened.     

The quark model and b baryons

The recent observation at the Tevatron of (uub and ddb) baryons within 2 MeV of the predicted Σ_b-Λ_b splitting and of baryons at the Tevatron within a few mega electron volts (MeV) of predictions has provided strong confirmation for a theoretical approach based on modeling the color hyperfine interaction. The prediction of  = 5790-5800 MeV is reviewed and similar methods used to predict the masses of the excited states and . The main source of uncertainty is the method used to estimate the mass difference m_b-m_c from known hadrons. We verify that corrections due to the details of the interquark potential and to Ξ_b- mixing are small. For S-wave qqb states we predict , and . For states with one unit of orbital angular momentum between the b quark and the two light quarks we predict , and . Results are compared with those of other recent approaches.     

Multiple superconducting gap and anisotropic spin fluctuations in iron arsenides: Comparison with nickel analog

We present extensive ⁷⁵As NMR and NQR data on the superconducting arsenides PrFeAs_0.89F_0.11, LaFeAsO_0.92F_0.08, LiFeAs and Ba_0.72K_0.28Fe₂As₂ single crystal, and compare with the nickel analog LaNiAsO_0.9F_0.1. In contrast to LaNiAsO_0.9F_0.1 where the superconducting gap is shown to be isotropic, the spin lattice relaxation rate 1/T₁ in the Fe-arsenides decreases below T_c with no coherence peak and shows a step-wise variation at low temperatures. The Knight shift decreases below T_c and shows a step-wise T variation as well. These results indicate spin-singlet superconductivity with multiple gaps in the Fe-arsenides. The Fe antiferromagnetic spin fluctuations are anisotropic and weaker compared to underdoped copper-oxides or cobalt-oxide superconductors, while there is no significant electron correlations in LaNiAsO_0.9F_0.1. We will discuss the implications of these results and highlight the importance of the Fermi surface topology.     

Measurements of insulator band parameters using combination of single-electron and two-electron spectroscopy

We describe the application of low energy time-of-flight coincidence (e,2e) spectroscopy for measurements of the energy band parameters of a dielectric. The (e,2e) spectrometer can operate also in a single-electron mode by switching off coincidence conditions, and can be used for recording electron energy loss spectra (EELS). Thus, the combination of (e,2e) and EELS allows the measurement of energy gap E_g, valence bandwidth ΔE_val, electron affinity χ and excitonic levels position E_ex of a dielectric. The energy band parameters of LiF film deposited on Si(001) surface are measured: ΔE_val=      

Terahertz spectroscopy of oxygen, O2, in its Σg and Δ electronic states : THz Spectroscopy of O2

High precision rotational spectra of isotopic oxygen O₂ (with or ) in its electronic ground state have been measured in selected frequency regions between 0.4 and 2.0 THz. The main isotopic species, , was also investigated in its first excited electronic state . The new data, analyzed together with previous measurements, yielded improved spectroscopic parameters.     

Inelastic neutrino scattering off stable even-even Mo isotopes at low and intermediate energies

Inelastic neutrino scattering cross sections for the even-even Mo isotopes (contents of the MOON detector at Japan), at low and intermediate electron neutrino energies (?_i≤100 MeV), are calculated. MOON is a next-generation double beta and neutrino-less double-beta-decay experiment which is also a promising facility for low-energy neutrino detection. The nuclear wave functions required in this work have been constructed in the context of the quasi-particle random phase approximation (QRPA) and the results presented refer to , , , and isotopes.