First-principles study of elastic and thermo-physical properties of kesterite-type Cu2ZnSnS4

The lattice constants and elastic constants of the kesterite-type Cu₂ZnSnS₄ have been calculated using density-functional theory (DFT). The calculated lattice constants are in good agreement with the experimental data. The calculated elastic constants indicate that the bonding strength along the [1 0 0] and [0 1 0] directions is as strong as the one along the [0 0 1] direction. The high B/G ratio shows that the kesterite-type Cu₂ZnSnS₄ compound has ductile behavior. Finally, using the Debye model, the volume, bulk modulus and heat capacity as a function of temperature for the kesterite-type CZTS have been estimated at different pressures. The Debye temperature and Gruneisen parameter are 157 K and 2.28 at 300 K temperature, respectively. The present results can give some information for the design of the kesterite-type CZTS compounds, and these can also be used to stimulate future experimental and theoretical work.     

Measurement of GEp/GMp via polarization transfer at Q2 = 0.4 GeV /c2

The polarization transfer from longitudinally polarized electrons to protons in the elastic scattering p( e, e' p) has been measured around Q² = 0.4 (GeV/c)² with the three-spectrometer facility at the Mainz microtron MAMI. From this polarization transfer the ratio G _Ep/(G _Mp/μ_p) has been determined. The ratio is found to be slightly less than unity in agreement with recent results from other laboratories and from the Rosenbluth separation of cross-sections measured with unpolarized electrons. Received: 26 July 2001 / Accepted: 25 September 2001     

The proton form factor measurements at Jefferson Lab, past and future

Use of the double-polarization technique to obtain the elastic nucleon form factors has resulted in a dramatic improvement of the quality of two of the four nucleon electromagnetic form factors, G _Ep and G _En . It has also changed our understanding of the proton structure, having resulted in a distinctly different Q ²-dependence for both G _Ep and G _Mp , contradicting the prevailing wisdom of the 1990’s based on cross section measurements, namely that G _Ep and G _Mp obey a “scaling” relation μG _Ep ～ G _Mp . A related consequence of the faster decrease of G _Ep revealed by the Jefferson Lab (JLab) polarization results was the disappearance of the early scaling F ₂/F ₁ ～ 1/Q ² predicted by perturbative QCD. In three experiments, GEp(1), GEp(2) and GEp(3), in Halls A and C at JLab, the ratio of the proton’s electromagnetic elastic form factors, G _Ep /G _Mp , was measured up to four momentum transfer Q ² of 8.5 GeV² with high precision, using the recoil polarization technique. The initial discovery that the proton form factor ratio measured in these three experiments decreases approximately linearly with four-momentum transfer, Q ², for values above ～ 1 GeV², was modified by the GEp(3) results, which suggests a slowing down of this decrease. There is an approved experiment, GEp(5), to continue these measurements to 15 GeV². A dedicated experimental setup, the super bigbite spectrometer (SBS), will be built for this purpose. It will be equipped with a new focal plane polarimeter to measure the polarization of the recoil protons. In this presentation, I will review the status of the proton elastic electromagnetic form factors, mention succinctly a number of theoretical approaches to describe results and show some features required for the future GEp(5) experiment.     

Elasticity and thermodynamic properties of RuB2 under pressure

First-principles calculations of the crystal structure and the elastic properties of RuB₂ have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as with some of the existing model calculations. The elastic constants c_ij, the aggregate elastic moduli (B, G, E), Poisson's ratio, and the elastic anisotropy with pressure have been investigated. Through the quasi-harmonic Debye model considering the phonon effects, the isothermal bulk modulus, the thermal expansions, Grüneisen parameters, and Debye temperatures depending on the temperature and pressure are obtained in the whole pressure range from 0 to 60 GPa and temperature range from 0 to 1100 K as well as compared to available data.     

On the polarization of the final nucleon in NC elastic \nu _\mu (\bar \nu _\mu )-N scattering

New short baseline neutrino experiments open new possibilities of high precision study of different neutrino processes. We present here results of the calculation of the polarization of final nucleon in elastic NC $\nu _\mu (\bar \nu _\mu )$ -nucleon scattering. In a numerical analysis the sensitivity to the different choices of the axial and axial strange form factors is examined. Measurements of the polarization of the final proton in elastic e-p scattering drastically changed our knowledge about the electromagnetic form factors of the proton. From measurement of the nucleon polarization in the NC elastic scattering a new additional information about the axial G _A (Q ²) and the strange axial G ^s _A (Q ²) form factors of the nucleon could be inferred.     

On the Geometry of Closed G<Subscript>2</Subscript>-Structures

We give an answer to a question posed in physics by Cveti? et al. [9] and recently in mathematics by Bryant [3], namely we show that a compact 7-dimensional manifold equipped with a G ₂-structure with closed fundamental form is Einstein if and only if the Riemannian holonomy of the induced metric is contained in G ₂. This could be considered to be a G ₂ analogue of the Goldberg conjecture in almost Kähler geometry and was indicated by Cveti? et al. in [9]. The result was generalized by Bryant to closed G ₂-structures with too tightly pinched Ricci tensor. We extend it in another direction proving that a compact G ₂-manifold with closed fundamental form and divergence-free Weyl tensor is a G ₂-manifold with parallel fundamental form. We introduce a second symmetric Ricci-type tensor and show that Einstein conditions applied to the two Ricci tensors on a closed G ₂-structure again imply that the induced metric has holonomy group contained in G ₂.     

Crossing resonance of wave fields in a medium with an inhomogeneous coupling parameter

The dynamic susceptibilities (Green’s functions) of the system of two coupled wave fields of different physical natures in a medium with an arbitrary relation between the mean value ? and rms fluctuation Δ? of the coupling parameter have been examined. The self-consistent approximation involving all diagrams with noncrossing correlation lines has been developed for the case where the initial Green’s function of the homogeneous medium describes the system of coupled wave fields. The analysis has been performed for spin and elastic waves. Expressions have been obtained for the diagonal elements G _mm and G _uu of the matrix Green’s function, which describe spin and elastic waves in the case of magnetic and elastic excitations, and for the off-diagonal elements G _mu and G _um , which describe these waves in the case of cross excitation. Change in the forms of these elements has been numerically studied for the case of one-dimensional inhomogeneities with an increase in Δ? and with a decrease in ? under the condition that the sum of the squares of these quantities is conserved: two peaks in the frequency dependences of imaginary parts of G _mm and G _uu are broadened and then joined into one broad peak; a fine structure appears in the form of narrow resonance at the vertex of the Green’s function of one wave field and narrow antiresonance at the vertex of the Green’s function of the other field; peaks of the fine structure are broadened and then disappear with an increase in the correlation wavenumber of the inhomogeneities of the coupling parameter; and the amplitudes of the off-diagonal elements vanish in the limit ? → 0.     

Formal structures,the concepts of covariance,invariance, equivalent reference frames,and the principle Relativity

In this paper a given spacetime theoryT is characterized as the theory of a certainspecies of structure in the sense of Bourbaki [1]. It is then possible to clarify in a rigorous way the concepts ofpassive andactive covariance ofT under the action of the manifold mapping groupG _M . For eachT, we define also aninvariance groupG _I T and, in general,G _I T ≠G _M . This group is defined once we realize that, for eachτ ∈ModT, each explicit geometrical object defining the structure can be classified as absolute or dynamical [2]. All spacetime theories possess alsoimplicit geometrical objects that do not appear explicitly in the structure. These implicit objects are not absolute nor dynamical. Among them there are thereference frame fields, i.e., “timelike” vector fieldsX ∈TU, \(U \subseteq M\) M, whereM is a manifold which is part ofST, a substructure for eachτ ∈ModT, called spacetime. We give a physically motivated definition of equivalent reference frames and introduce the concept of theequivalence group of a class of reference frames of kind X according to T, G _X T. We define thatT admits aweak principle of relativity (WPR) only ifG _X T ≠ identity for someX. IfG _X T =G _I T for someX, we say thatT admits a strong principle of relativity (PR). The results of this paper generalize and clarify several results obtained by Anderson [2], Scheibe [3], Hiskes [4], Recami and Rodrigues [5], Friedman [6], Fock [7], and Scanavini [8]. Among the novelties here, there is the realization that the definitions ofG _I T andG _X T can be given only when certain boundary conditions for the equations of motion ofT can be physically realizable in the domainU \(U \subseteq M\) M, where a given reference frame is defined. The existence ofphysically realizable boundary conditions for eachτ ∈ModT (in ?U), in contrast with the mathematically possible boundary condition, is then seen to be essential for the validity of a principle of relativity forT. The methodology of the present paper has been applied to several topics of spacetime physics with very interesting results. Here we mention:

1. The Newtonian concepts of absolute space and absolute time can be presented in a very elegant way as “species of structure”. One of the surprising results is that we succeeded in finding a Lorentzian structure [9] in Newtonian spacetime without introducing any new explict geometrical object in the original structure. The Newtonian spacetime structure and its relation to the relativistic spacetime structure and to the structure of the spacetime of the so-called Lorentz aether theories [11,12] is fully discussed in [13].
2. It is possible to present in a novel and unified way the question concerning experiments designed to detect a possible breakdown of Lorentz invariance, a subject we already dedicated attention to in Rodrigues and Tiomno [11,12] and Rodrigues [14,15]. A full account of this subject will be published elsewhere.
3. In Rodrigues and Scanavini [16], we proved that there are models of General Relativity that contain a canonical privileged locally inertial reference frame that can be physically distinguished from any other frame by experiments doneinside the frame.

Although the formalism of this paper may at first sight look very abstract, actually it is easy to aplly it to specific theories. We present an example at the end of the paper which is sufficiently general to show “in action” almost all concepts introduced in this paper.     

Optical and acoustic properties of 33PbIn1/2Nb1/2O3-35PbMg1/3Nb2/3O3-32PbTiO3 single crystals in an electric field

The influence of different conditions of applying a dc electric field (0 < E < 4 kV/cm) on the behavior of optical transmission and on the acoustic parameters (sound velocity and attenuation) in the [001]- and [011]-oriented single crystals 33Pb(In_1/2Nb_1/2)O₃-35PbMg_1/3Nb_2/3O₃-32PbTiO₃ existing near the morphotropic phase boundary has been investigated. It has been found that the optical transmission, sound velocity, and attenuation sharply change near the phase transition in a narrow range of electric fields for any method of their applying. In the field applied along [001], the change in the sound velocity due to the phase transition is 1.5 times greater than that in the field applied along [011]. This is caused by a larger contribution of the piezoelectric effect to the elastic modulus determining the sound velocity along [001] as compared to [011]. It has been shown that the number, symmetry, and stability of the phases formed in the field depend on the conditions of applying the field.     

Bias-dependence of the conductance of Au nanocontacts at 4 K

The bias-dependence of the quantized conductance in Au nanocontacts has been measured at liquid He temperature. A well-defined 1G₀ peak (G₀=2e²/h is the conductance quantum unit) appears in the conductance histogram. With increasing the bias, the 1G₀ peak decreases in height, while its position remains unshifted. This behavior of the 1G₀ peak is just the same as that observed at room temperature [H. Yasuda, A. Sakai, Phys. Rev. B 56 (1997) 1069]. The critical bias V_bc at which the 1G₀ peak disappears is ∼2.2 V, which is not much different from V_bc at 300 and 77 K. This weak temperature dependence of V_bc is compatible with high-current contact instability due to electromigration of contact atoms.     

InBO3 and ScBO3 at high pressures: An ab initio study of elastic and thermodynamic properties

We have theoretically investigated the elastic properties of calcite-type orthoborates ABO₃ (A=Sc and In) at high pressure by means of ab initio total-energy calculations. From the elastic stiffness coefficients, we have obtained the elastic moduli (B, G and E), Poisson's ratio (ν), B/G ratio, universal elastic anisotropy index (A_U), Vickers hardness, and sound wave velocities for both orthoborates. Our simulations show that both borates are more resistive to volume compression than to shear deformation (B>G). Both compounds are ductile and become more ductile, with an increasing elastic anisotropy, as pressure increases. We have also calculated some thermodynamic properties, like Debye temperature and minimum thermal conductivity. Finally, we have evaluated the theoretical mechanical stability of both borates at high hydrostatic pressures. It has been found that the calcite-type structure of InBO₃ and ScBO₃ becomes mechanically unstable at pressures beyond 56.2 and 57.7 GPa, respectively.     

Confirmation of a cage effect at low temperature with aniline and N,N-Dimethylaniline

New TICT (Twist Internal Charge Transfer) molecules are reported: aniline and N,N-dialkylanilines. The twist of an amino group around the C-N bond is even in the ground state [4] contrary to TICT molecules previously reported (N,N-dialkylaninile para derivatives) [1,2,3]. An intermolecular interaction study confirms an important cage effect at low temperature. CNDO/M spectroscopic calculations are consistent with absorption and emmission experimental results [4,5]. The twist implies: (i) diminishing of oscillator strength, coherent with absorption; (ii) the CT character of the S₂ state which explains the emmision anomaly (I_Ph/I_Fl depending on a excitation wavelenght); (iii) polarization different and consistent with phosphorescence polarization results obtained with different excitations.     

Anomalous pressure dependence of the Lamb-Mössbauerf-factor in the spin crossover system [Fe(2-pic-ND2)3]Cl2·EtOD

The pressure dependence of the Lamb-Mössbauer factor of the spin crossover compound [Fe(2-pic-ND₂)₃]Cl₂·EtOD(2-pic-ND₂=2-picolylamine, deuterated at the^?NH₂ group) has been measured at pressures up to 1500 bar and at three temperatures (115.7, 146.7, 185.6 K) around the transition temperatureT _t=135 K. The temperature dependence of the unit cell volume has been determined by X-ray diffraction. In the transition region (T=146.7 K), the pressure dependence of thef-factor shows an anomalous increase as compared to the dependence below and above the transition. The behaviour off(p, T), its anomaly and absolute value, can be consistently explained within a theoretical model which treats the compound as an isotropic elastic medium. The Poisson ratio of σ=0.4, the bulk modulusK (185.6 K)=1.26·10¹⁰ Nm^?2, and the Grüneisen constant γ^G=3.1 were determined.     

First-principles calculations of electronic,optical and elastic properties of Ba2MgWO6 double perovskite

The structural, electronic, optical and elastic properties of the cubic double perovskite Ba₂MgWO₆ were calculated using the ab initio plane wave method and compared with the available experimental data. The pressure effects were modeled by optimizing the crystal lattice structure and calculating the band gap at elevated hydrostatic pressures. The calculated values of the relative change of a unit cell volume with pressure are in excellent agreement with the recent experimental measurements [S. Meenakshi et al, J. Phys. Chem. Solids 72 (2011) 609]. The pressure coefficients of the lattice constant and the WO, MgO, BaO bonds variations were all evaluated. Elastic anisotropic properties were analyzed by calculating all independent components of the elastic constants tensor; the greatest and the smallest values of the Young's moduli were determined.     

Resonant two-photon absorption in the Cr2O3 antiferromagnet

Two-photon absorption (TPA) spectra of the Cr₂O₃ model antiferromagnet have been studied for two polarization configurations at energies ranging from 2.5 to 3.55 eV. Several strong TPA peaks with the maximum coefficient β ～ 0.08 cm/MW are observed in the 2.7–3.1-eV range characterized by the ⁴ A ₂(F) → ⁴ T ₁(F) d-d one-photon transition of the Cr³⁺ ion. An analysis of the results obtained suggests that the general form of the TPA spectrum in this range is primarily determined by the resonance at the ² E(G) and ² T ₁(G) intermediate levels. At energies above 3.44 eV, the TPA coefficient sharply increases up to β ～ 0.1 cm/MW due to transitions between the valence and conduction bands.     

Study of elastic properties of CeO2 by statistical moment method

The purpose of the present paper is to investigate the temperature and pressure dependences of the elastic properties of cerium dioxide using the statistical moment method (SMM). The equation of states of bulk CeO₂ is derived from the Helmholtz free energy, and the pressure dependences of the elastic moduli like the bulk modulus, B_T, shear modulus, G, Young’s modulus, E, and elastic constants (C11, C12, and C44) are presented taking into account the anharmonicity effects of the thermal lattice vibrations. In the present study, the influence of temperature and pressure on the elastic moduli and elastic constants of CeO₂ has also been studied, using three different interatomic potentials. We compare the results of the present calculations with those of the previous theoretical calculations as well as with the available experiments.     

First principles study of structural stability, electronic and related properties of (NH4)2SO4

The electronic structure and related physical properties of crystalline ammonium sulfate, (NH₄)₂SO₄, have been studied using the first principles code CRYSTAL06 at the B3LYP level of theory. The title compound has been found to possess one stable and three metastable configurations, all within the polar space group Pna2₁ (no. 33). Two of the metastable polymorphs are newly predicted and have not yet been observed experimentally. The different configurations show considerably varying magnitudes of the spontaneous polarization P_s. All coefficients of the elastic stiffness tensor, c_kl, and elasto-electrical tensor, e_ki have been calculated for the first time and have been found to agree satisfactorily with experimental data, as far as available.     

Polarization of protons from the Be(d,p)Be reaction at Ed = 12.0 MeV

The polarization of protons from the ⁹Be(d,p)¹⁰Be reaction at E_d = 12.0 MeV was measured for the ground state and first excited state transitions. The results obtained are compared with the predictions of DWBA theory. It was found that better fits to the experimental data can be obtained using volume absorption in the distorting potential of the deuteron elastic channel. A comparison of the present polarization data with the vector analysing power for the same reaction and the same incident deuteron energy has also been made.     

High-resolution visible laser spectroscopy of HfF

The electronic spectrum of hafnium monofluoride has been investigated from 415 to 725 nm using a laser-ablation/molecular beam laser-induced fluorescence spectrometer. Several electronic systems were observed and data have been recorded at both low and high resolution. High resolution rotational analyses of the [17.4]1.5-X1.5 (0-0), [17.9]2.5-X1.5 (0-0), [19.7]0.5-X1.5 (0-0), [20.0]0.5-X1.5 (0-0), [21.1]2.5-X1.5 (0-0), [22.3]1.5-X1.5 (0-0), and [23.3]0.5-X1.5 (0-0) subbands have been carried out, resulting in accurate values for the ground and excited state effective rotational constants. Furthermore, the rotational analysis of the subbands assigned as [17.4]1.5-X1.5 (1-0) and [17.9]2.5-X1.5 (1-0) allows us to determine values of 589.7569(6) and 588.9076(6) cm⁻¹ for ΔG^′_1/2 [17.4] and ΔG^′_1/2 [17.9], respectively. From dispersed fluorescence data we find that ΔG^′′_1/2=670(13) cm⁻¹ for the ground state and that another low-lying electronic state lies at ∼2850 cm⁻¹. The data also suggests that a second low-lying electronic state lies at ∼5200 cm⁻¹ above the ground state.     

The crystal magnetic field in a proton-polarized lanthanum magnesium nitrate single crystal

Knowledge of the crystal magnetic fieldH _c is necessary for proton polarization measurements in polarized targets by the internal field method [1, 2]. Because of the importance of lanthanum magnesium nitrate (LMN) single crystals for low-energy polarized proton targets [3],H _c has been calculated for LMN on the basis of new x-ray diffraction data. We find thatH _c=ApP₂(cosθ), wherep is the proton polarization andP ₂ the second Legendre polynomial depending onθ, the angle between crystalc-axis and external magnetic field, andA is a constant characteristic for LMN. Our result \(A = - \left( {0.242 \pm \begin{array}{*{20}c} {0.028} \\ {0.090} \\ \end{array} } \right) Oe\) leads to a field only about half as large as expected according to previous assumptions. The difference is due to the markedly different proton positions, revealed by the x-ray structure analysis.