Nonlinear nanoscale localization of magnetic excitations in atomic lattices

Reviewed here is the nonlinear intrinsic localization expected for large amplitude spin waves in a variety of magnetically ordered lattices. Both static and dynamic properties of intrinsic localized spin wave gap modes and resonant modes are surveyed in detail. The modulational instability of extended nonlinear spin waves is discussed as a mechanism for dynamical localization of spin waves in homogeneous magnetic lattices. The interest in this particular nonlinear dynamics area stems from the realization that some localized vibrations in perfectly periodic but nonintegrable lattices can be stabilized by lattice discreteness. However, in this rapidly growing area in nonlinear condensed matter research the experimental identification of intrinsic localized modes is yet to be demonstrated. To this end the study of spin lattice models has definite advantages over those previously presented for vibrational models both because of the importance of intrasite and intersite nonlinear interaction terms and because the dissipation of spin waves in magnetic materials is weak compared to that of lattice vibrations in crystals. Thus, both from the theoretical and the experimental points of view, nonlinear magnetic systems may provide more tractable candidates for the investigation of intrinsic localized modes which display nanoscale dimensions as well as for the future exploration of the quantum properties of such excitations.     

The cooperative spin transition in [FexZn1 − x(ptz)6](BF4)2: II. Structural properties and calculation of the elastic interaction

The cooperativity of the thermal spin transition in the Fe(II) spincrossover compound [Fe(ptz)₆](BF₄)₂ (ptz = 1-propyltetrazole) and in isomorphous mixed crystals with the isostructural zinc complex is investigated. From powder X-ray measurements the lattice deformation (tensor ε) accompanying the spin transition is determined. For diluted mixed crystals with x < 0.44 the lattice deformation is directly related to the spin transition, whereas in concentrated mixed crystals with x > 0.44 a first order crystallographic phase transition (R3i → P1i) is observed on cooling, which is triggered by the spin transition and can be suppressed by cooling rapidly. The thermal spin transition is measured with UV/VIS optical absorption spectroscopy on mixed single crystals in the R3i structure. From this metal dilution experiment an interaction constant of 169 cm ^{? 1} for the cooperativity of the spin transition is determined. Furtheron, this interaction constant is calculated on the grounds of elasticity theory: The lattice deformation due to the spin transition is traced back to anisotropic elastic point defects, which directly interact with each other via their stress fields and indirectly via the surface of the elastic crystal by an image pressure. The elastic properties of the crystalline matrix are taken in the isotropic approximation. They are derived from the complete sets of anisotropic elastic constants of the pure iron and zinc compounds, which have been measured previously by Brillouin spectroscopy. The contribution of elastic energy calculated this way is ? 80% of the experimental value of the interaction constant, i.e. the cooperativity in crystalline spincrossover compounds is quantitatively of elastic nature.     

Structural,electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations

We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO₃ and KTaO₃. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO₃ and KTaO₃.     

Zeeman effect in complex molecules in solid solutions with laser T1 → S0 excitation. New possibilities for investigation of spin—lattice relaxation

The main peculiarities of Zeeman-effect in phosphorescence spectra of randomly oriented molecular systems under selective T₁→S₀ excitation are investigated. On this basis a new method of measuring triplet state characteristics and spin—lattice relaxation rates in solid solutions is proposed. The results of Zeeman-effect investigations on 5-bromo-acenaphtene in ethanol and butylbromide at magnetic fields 10–50 kG at helium temperatures are given as an example. At low fields the deviation from Boltzmann equilibrium in the spin system of the molecule is observed and the rates of spin—lattice relaxation are determined.     

Localized vibrational modes in a quasi-one-dimensional lattice with a macrodefect

The vibrational spectrum of a quasi-one-dimensional lattice with a crack-like macrodefect is studied. The localized vibrational modes of two types are found to exist in a system: (i) low-frequency vibrational modes localized inside the defect; (ii) high-frequency vibrational modes localized outside the defect. The elastic relaxation length is estimated for localized modes of both types.     

Dynamical stability and phase transition of ZrC under pressure

A comprehensive first principles study of structural, elastic, electronic, and phonon properties of zirconium carbide (ZrC) is reported within the density functional theory scheme. The aim is to primarily focus on the vibrational properties of this transition metal carbide to understand the mechanism of phase transition. The ground state properties such as lattice constant, elastic constants, bulk modulus, shear modulus, electronic band structure, and phonon dispersion curves (PDC) of ZrC in rock-salt (RS) and high-pressure CsCl structures are determined. The pressure-dependent PDCs are also reported in NaCl phase. The phonon modes become softer and finally attain imaginary frequency with the increase of pressure. The lattice degree of freedom is used to explain the phase transition. Static calculations predict the RS to CsCl phase transition to occur at 308?GPa at 0?K. Dynamical calculations lower this pressure by about 40?GPa. The phonon density of states, electron–phonon interaction coefficient, and Eliashberg's function are also presented. The calculated electron–phonon coupling constant λ and superconducting transition temperature agree reasonably well with the available experimental data.     

First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.     

Theoretical Study of Elastic Properties of Tungsten Disilicide

The plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to analyse the lattice parameters, elastic constants, bulk moduli, shear moduli and Young's moduli of WSi₂. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. The athermal elastic constants of WSi₂ are calculated as a function of pressure up to 35GPa. The relationship between bulk modulus and temperature up to 1200K is also obtained. Moreover, the Debye temperature is determined from the non-equilibrium Gibbs function. The calculated results are in good agreement with the experimental data.     

The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd3

Embedded-atom method （EAM） potentials are used to investigate the effects of alloying （e.g. 3d-metals） on the trends of elastic and thermodynamic properties for CuPd3 alloy. Our calculated lattice parameter, cohesive energy, and elastic constants of CuPd3 are consistent with the available experimental and theoretical data. The results of elastic constants indicate that all these alloys are mechanically stable. Further mechanical behavior analysis shows that the additions of Cr, Fe, Co, and Ni could improve the hardness of CuPd3 while V could well increase its ductility. Moreover, in order to evaluate the thermodynamic contribution of 3d-metals, the Debye temperature, phonon density of states, and vibrational entropy for CuMPd6 alloy are also investigated.     

Anomalous specific heat and nuclear spin relaxation in Al-transition metal alloys

A mechanism involving dislocation pinning by impurities is proposed to explain the anomalous lattice specific heat and the nuclear spin—lattice relaxation in Al—transition metal alloys.     

Electronic and elastic properties of the superconducting nanolaminate Ti<Subscript>2</Subscript>InC

The electronic properties and elastic parameters of the superconducting nanolaminate Ti₂InC are analyzed using the ab initio full-potential linearized augmented-plane-wave (FLAPW) method with the generalized gradient approximation (GGA) of the local spin density. The equilibrium parameters of the crystal lattice, the band structure, the total and partial densities of states, and the Fermi surface are determined within a unified approach. The independent elastic constants, the bulk modulus, and the shear modulus are calculated, and the elastic parameters are numerically estimated for the first time for polycrystalline Ti₂InC.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd₂Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural,elastic,electronic,optical,and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory.The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results.The second-order elastic constants and the other relevant quantities,such as the Young’s modulus,shear modulus,Poisson’s ratio,anisotropy factor,sound velocity,and Debye temperature,have been calculated.It is shown that this compound is mechanically stable after analysing the calculated elastic constants.Furthermore,the real and imaginary parts of the dielectric function and the optical constants,such as the optical dielectric constant and the effective number of electrons per unit cell,are calculated and presented.The phonon dispersion curves are derived using the direct method.The present results demonstrate that this compound is dynamically stable.     

Vibrational spectra and elastic piezoelectric and polarization properties of the α-SrB4O7 crystal

The crystal lattice vibrational frequencies in the center of the Brillouin zone have been determined with the Raman spectroscopy method. The lattice vibrational frequencies, the phonon density of states, elastic and piezoelectric moduli, Born dynamic charges, and high-frequency dielectric constant have been calculated using the density functional method. All calculated quantities have been compared to the experimental data. A model of a nonpolar paraelectric phase for this compound, as well as a mechanism of the formation of domain in it, has been proposed. The polarization in the experimentally observed polar phase has been calculated.     

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.     

Lattice Heat Capacity of Nanostructured Materials Based on Titanium/Zirconium and Aluminum

The dynamic and thermal properties of nanostructured materials based on aluminum with the periodic inclusions of Ti or Zr clusters have been investigated by the method of molecular dynamics. The elastic moduli, spectral vibrational densities of states, and temperature dependences of heat capacity for different Ti–Al and Zr–Al systems have been obtained. The effect of specific features of the phonon spectrum on the heat capacity of the nanocomposite lattice has been examined. It is shown that the ordering type and size of Ti/Zr clusters in the aluminum matrix significantly affect the elastic properties and heat capacity. The results obtained can be used for fabricating new aluminum-, titanium-, and zirconium-based composites with the desired properties.     

Qualitative Aspects of Melting Transition on Fractals

The melting instability on fractals is discussed qualitatively under the Lindemann's hypothesis. The density of elastic vibrational states originating from phonon and elastic fraction modes is used to calculate the mean square displacement of lattice constitutents, and the transition temperature is estimated for fractal aggregates with different dimensionalities of elastic fractons.     

Ordering induced transformation from high-entropy to Heusler CrVTiAl alloy

The equimolar quaternary CrVTiAl is not only a potential spin filter, but also a light-weight high entropy alloy. The excellent performance strongly depends on the order degree. We use the ab initio calculation to investigate the structural, magnetic, elastic properties of CrVTiAl as a function of the order degree describing phase from full disorder A2 to DO₃, B2, and L2₁ to full order Y-type (LiMgPdSn-type) structure. The Cr-Al bonding plays a key role in the local magnetic moments, further induces the increasing lattice parameter and decreasing elastic constants. Furthermore, the effect of preferred sites on mechanical properties is discussed.