Experimental study of the magnetic phase transition in the MnSi itinerant helimagnet

Magnetic susceptibility, heat capacity, thermal expansion, and resistivity of a high-quality single crystal of MnSi were carefully studied at ambient pressure. The calculated change in magnetic entropy in the temperature range 0–30 K is less than 0.1R, a low value that emphasizes the itinerant nature of magnetism in MnSi. A linear temperature term dominates the behavior of the thermal expansion coefficient in the range 30–150 K, which correlates to a large enhancement of the linear electronic term in the heat capacity. A surprising similarity between variation of the heat capacity, the thermal expansion coefficient, and the temperature derivative of resistivity through the phase transition in MnSi is observed. Specific forms of the heat capacity, thermal expansion coefficient, and temperature derivative of resistivity at the phase transition to a helical magnetic state near 29 K are interpreted as a combination of sharp first-order features and broad peaks or shallow valleys of yet unknown origin. The appearance of these broad satellites probably hints at a frustrated magnetic state in MnSi slightly above the transition temperature. Present experimental findings bring the current views on the phase diagram of MnSi into question. The text was submitted by the authors in English.     

An accurate determination of the excess low temperature heat capacity of a superconducting metallic glass

The specific heat of an amorphous superconductor Zr₃Rh (T_{c = 4.3 K}) has been measured in the temperature range from 0.35 K to 10 K and with an applied magnetic field of 75 kG. The high field suppresses superconductivity and allows accurate determination of the phonon (βT³) term for the lowest temperatures studied. A careful subtraction of the normal electronic specific heat (γT) and phonon terms reveals a well defined excess linear heat capacity γ'T at low temperature. This excess term is attributed to localized lattice excitations using the two-level tunneling defect model of Phillips.     

Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase.     

Field dependence of the muon spin relaxation rate in MnSi

Muon spin rotation/relaxation measurements have been performed in the itinerant helical magnet MnSi at ambient pressure and at 8.3 kbar. We have found the following: (a) the spin-lattice relaxation rate 1/T(1) shows divergence as T1T proportional, variant (T-T(c))(beta) with the power beta larger than 1 near T(c); (b) 1/T(1) is strongly reduced in an applied external field B(L) and the divergent behavior near T(c) is completely suppressed at B(L)> or =4000 G. We discuss that (a) is consistent with the self-consistent renormalization theory and reflects a departure from "mean-field" behavior, while (b) indicates selective suppression of spin fluctuations of the q=0 component by B(L).     

A first-principles study on the structural, lattice dynamical and thermodynamic properties of beryllium chalcogenides

First-principles calculations, which are based on the plane-wave pseudopotential approach to the density functional theory and the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende (B3) structure beryllium chalcogenides: BeS, BeSe and BeTe. The results of ground-state parameters and phonon dispersion are compared and contrasted with the experimental and theoretical data of previous literature. The phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy and free energy of the B3 phase beryllium chalcogenides.     

Lattice dynamics of MgO at high pressure: theory and experiment

The longitudinal acoustic and optical phonon branches along the Gamma-X direction of MgO at 35 GPa have been determined by inelastic x-ray scattering using synchrotron radiation and a diamond-anvil cell. The experimentally observed phonon branches are in remarkable agreement with ab initio lattice dynamics results. The derived thermodynamic properties, such as the specific heat CV and the entropy S are in very good accord with values obtained from a thermodynamically assessed data set involving measured data on molar volume, heat capacity at constant pressure, bulk modulus and thermal expansion.     

Lattice Dynamics Study of Magnesium Chalcogenides

First-principles calculations,which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation,have been performed to investigate the structural,lattice dynamical and thermodynamic properties of zinc blende(B3) structure magnesium chalcogenides:MgS,MgSe and MgTe.The results of ground state parameters and phonon dispersion are compared and agree well with the experimental data available and other calculations.We obtain the change of Born effective charge and LO-TO splitting under hydrostatic pressure.Finally,by the calculations of phonon frequencies,some thermodynamic properties such as the entropy,heat capacity,internal energy,and free energy are also successfully obtained.     

Phonon spectra and thermodynamic properties of rare-earth hexaborides

The phonon spectra g(ν) of rare-earth hexaborides MeB₃ are calculated both in the approximation MeB* + B (B* = B₆) without regard for bonding between metal and boron atoms and in the approximation making allowance for this bonding. The temperature dependences of the heat capacity are calculated from the dependences g(ν), and the results obtained are compared with the experimental data in the range 5–300 K. It is found that stretching vibrations in the metal and boron sublattices and between these sublattices variously affect the thermodynamic functions of hexaborides at low and high temperatures.     

Measuring the configurational heat capacity of liquids

A high electric field impedance experiment on supercooled molecular liquids is employed to transfer energy to the slow modes by absorption from the field and detect the increase of their "configurational temperature", T(cfg), via the change of the relaxation times. This allows us to determine the configurational heat capacity, which accounts for most of the excess heat capacity for stronger liquids, but for only half of the heat capacity step in the case of more fragile systems. It is also observed that T(cfg) gradually approaches the phonon temperature on the structural relaxation time scale.     

Thermoelectric Coefficients of Silicon MOSFETS in Quantizing Magnetic Field

The phonon drag and electron diffusion contribution to the tensor M which determines 3 the heat flux U = M·E is calculated for a silicon MOSFETS in a perpendicular magnetic field B. We used nearly the same theoretical formalism as Ref [6], but improvements are made in several respects. First of all the dielectric function of Fermi-Thomas approximation which has been proved to result in overscreening of the interaction is replaced by rigorous Lindhard-type dielectric function to take account of the screening between electrons and phonons. Secondly the contributions of localized electrons are separated from those of the free state electrons which are the only part that contributes to both conductivity tensor and magnetothermopower tensor. The calculated M_yx and S_xx reveal magneto-oscillationsoriginating Gom oscillations in the density of states at the Fermi level. At T = 5.02 K, our new results show that the diffusion components of thermopower are negligibly small compared with those due to phonon drag. All the theoretical values of M_yx, S_xx and S_yx are in accordance with the experimental data better than previous theoretical results.     

Magnetic field and pressure dependence of small angle neutron scattering in MnSi

We report small angle neutron scattering of spontaneous and magnetic field aligned components of the helical spin polarization in MnSi for temperatures T down to 0.35 K, at pressures p up to 21 kbar, and magnetic field B up to 0.7 T. The parameter range of our study spans the first order transition between helical order and partial magnetic order at p{c}=14.6 kbar, which coincides with the onset of an extended regime of non-Fermi liquid resistivity. Our study suggests that MnSi above p{c} is not dominated by the remnants of the first order transition at p{c}, but that an unidentified mechanism favors stabilization of a new ground state other than helical order.     

Peculiarities of anharmonic effects in the lattice thermodynamics of fcc metals

Explicit expressions for anharmonic contributions to the thermodynamic properties with allowance for higher-order phonon–phonon interactions for closed-packed crystals are given, and the calculations for some fcc metals near the melting (Ir, Rh) and martensite phase transition (Ca, Sr) points are carried out. A detailed comparison of anharmonic and electron contributions to the heat capacity of these metals is carried out. The computational results for high-temperature heat capacity agree well with the available experimental data.     

On the Induction of the First-Order Phase Magnetic Transitions by Acoustic Vibrations in MnSi

The main result of the paper contains the conclusion that the magnetic phase transition in MnSi always remains first order at any temperature and magnetic field. In these aims, a model of coupling of an order parameter with other degrees of freedom is used. The coupling of magnetic order parameters with long-wave acoustic phonons, in the presence of the nonsingular parts of the bulk and shear moduli, a first-order transition occurs, participle near the transition the heat capacity and the compressibility remain finite, if the heat capacity becomes infinite in the system disregarding the acoustic phonons. The role of the Frenkel heterophase fluctuations is discussed. The impurity effect shows that, for some phases, the heat capacity of the system remains continuous and finite at the transition point. It is supposed that the transition is progressively smoothed by these fluctuations at the application of the magnetic field.     

Lattice dynamical properties of ScB2, TiB2, and V B2 compounds

We have investigated the structural and lattice dynamical properties of XB₂(X=Sc,V,Ti) by using first-principles total energy calculations. Specifically, the lattice parameters (a, c) of the stable phase, the bond lengths of X–B and B–B atoms, phonon dispersion curves and the corresponding density of states, and some thermodynamical quantities such as internal energy, entropy, heat capacity, and their temperature-dependent behaviours, are presented. The obtained results for structural parameters are in good agreement with the available experimental and other theoretical studies.     

A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X=S, Se, and Te)

Ab-initio calculations based on norm-conserving pseudopotentials and density functional theory (DFT) have been performed to investigate the structural, elastic, thermodynamic, and lattice dynamical (phonon dispersion curves) properties of BaX in rock-salt (B1) and CsCl (B2) structures. The results support the experimental and theoretical data in the existing literature. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as entropy, heat capacity, internal energy, and free energy for the same compounds in the B1 phase.     

Phonon Dispersion and Thermodynamics Properties of CaF2 via Shell Model Molecular Dynamics Simulations

The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.     

Probing spin correlations with phonons in the strongly frustrated magnet ZnCr2O4

The spin-lattice coupling plays an important role in strongly frustrated magnets. In ZnCr2O4, an excellent realization of the Heisenberg antiferromagnet on the pyrochlore network, a lattice distortion relieves the geometrical frustration through a spin-Peierls-like phase transition at T(c)=12.5 K. Conversely, spin correlations strongly influence the elastic properties of a frustrated magnet. By using infrared spectroscopy and published data on magnetic specific heat, we demonstrate that the frequency of an optical phonon triplet in ZnCr2O4 tracks the nearest-neighbor spin correlations above T(c). The splitting of the phonon triplet below T(c) provides a way to measure the spin-Peierls order parameter.     

Low temperature magnetism in the rare-earth perovskite GdScO_3

The magnetic phase diagram of rare-earth perovskite compound, GdScO_3, has been investigated by magnetization and heat capacity. The system undergoes an antiferromagnetic phase transition at T_N= 2.6K, with an easy axis of magnetization along the a axis. The magnetization measurements show that it exists a spin-flop transition around 0.3 T for the applied field along the a axis. The critical magnetic field for the antiferromagnetic-to-paramagnetic transition is near 3.2 T when temperature approaches zero. By scaling susceptibilities, we presume this point(B = 3.2 T, T = 0 K) might be a fieldinduced quantum critical point and the magnetic critical fluctuations can even be felt above TN.     

Improved two-temperature model including electron density of states effects for Au during femtosecond laser pulses

The electron temperature dependences of the electron–phonon coupling factor and electron heat capacity based on the electron density of states are investigated for precious metal Au under femtosecond laser irradiation. The thermal excitation of d band electrons is found to result in large deviations from the commonly used approximations of linear temperature dependence of the electron heat capacity, and the constant electron–phonon coupling factor. Results of the simulations performed with the two-temperature model demonstrate that the electron–phonon relaxation time becomes short for high fluence laser for Au. The satisfactory agreement between our numerical results and experimental data of threshold fluence indicates that the electron temperature dependence of the thermophysical parameters accounting for the thermal excitation of d band electrons should not be neglected under the condition that electron temperature is higher than 10⁴ K.