Molecular dynamics calculations of anharmonic properties of the vibrational spectrum of BCC zirconium under pressure

The structural stability and lattice dynamics of the high-pressure bcc phase of Zr at a constant temperature T = 500 K are studied for various volumes using molecular dynamics simulation with the Animalu pair pseudopotential. Dispersion curves of the vibrational spectrum calculated by the molecular dynamics method for various volumes are compared to the phonon spectrum obtained in the harmonic approximation. It is demonstrated that, as the volume decreases, all frequencies of the vibrational spectrum increase gradually and bcc zirconium remains strongly anharmonic along all high-symmetry directions of the Brillouin zone over the entire range of volumes studied. The strongly anharmonic N _T1 phonon is significantly softened near the point of structural instability of bcc-Zr at T = 500 K and V = 0.87V ₀. As the volume decreases to V = 0.73V ₀ under pressure, the anharmonic corrections for this phonon decrease by almost an order of magnitude and the phonons near the H point of the Brillouin zone become anharmonic. The damping of the T ₁ phonon mode along the [110] direction is calculated as a function of pressure.     

Current-voltage relation and charge distribution in mixed ionic electronic solid conductors

Current-voltage relation and charge distribution in mixed ionic electronic solid conductors (MC) are evaluated for dc steady state conditions. Explicit dependence of the electronic and ionic currents on the applied voltage, V, are given for two models: (I) for a MC with a large and uniform ion disorder as, e.g., in δ-Bi₂O₃, doped CeO_2−x, stabilized and reduced ZrO₂ or α-AgI and (II) for a MC with equal concentrations of quasifree electrons and mobile ions as, e.g., in CeO_2−x. The composition of the current in model I depends on V. It is mainly electronic for V close to the polarization voltage and is mainly ionic for V → 0. In model II the current is mainly electronic. In model I the concentration of electrons, n, is not uniform when the MC is in contact with a nonunifonn surrounding. Furthermore, n and the stoichiometry depend both on V. When electrons are present dominantly in one side and holes in the other side of a MC, a p-n quasijunction is formed which depends on the applied voltage V. The charge distribution for V = 0 and for V equals the polarization voltage, is calculated.     

Ab initio calculations on the structural and lattice dynamical properties of TmX (X=As,P) compounds

The structural and lattice dynamical properties of TmX (X=As, P) compounds were investigated using normconserving pseudopotentials within the generalized gradient approximation correction (GGA) of Perdew–Burke–Ernzerhof (PBE) in the framework of density functional theory (DFT). The structural parameters (a₀, B, B′, E_coh) were determined through total energy and interatomic force minimization and the overall agreement was found to be good. The pressure dependence of the ratios of normalized lattice parameters a/a₀, normalized volume V/V₀, bulk modulus, elastic constants, Zener anisotropy factor, Poisson's ratio, Young's modulus, shear modulus, and the brittleness were presented and discussed. The thermodynamical properties such as thermal expansion, heat capacity, Debye temperature, and Grüneisen parameter were calculated employing the quasi-harmonic Debye model at different temperatures (0–1000 K) and pressures (0–30 GPa). The phonon dispersion curves and corresponding density of states (DOS) of TmX (X=As, P) were also obtained, and the salient results were interpreted.     

Studies of high-temperature electron–phonon interactions with inelastic neutron scattering and first-principles computations

Several recent studies of phonons combining inelastic neutron scattering and first-principles calculations are summarized. Inelastic neutron scattering was used to measure the phonon densities of states of the A15 compounds V₃Si, V₃Ge, and V₃Co at temperatures from 10 K to 1273 K. It was found that phonons in V₃Si and V₃Ge, which are superconducting at low temperatures, exhibit an anomalous stiffening with increasing temperature, whereas phonons in V₃Co have a normal softening behavior. Additional measurements of the phonon DOS of BCC V alloys were performed, and it was found that a stiffening anomaly present in pure V is suppressed upon introduction of extra d-electrons by alloying. First-principles calculations of the electronic and phonon densities of states show that in both these systems, the anomalous phonon stiffening originates with an adiabatic electron–phonon coupling mechanism. The anomaly is caused by the thermally-induced broadening of sharp peaks in the electronic density of states, which tends to decrease the electronic density at the Fermi level. These results illustrate how the combined use of first-principles calculations and inelastic neutron scattering provides powerful insights into couplings of excitations in condensed-matter.     

Variation of RKKY interaction strength in dilute AuFe alloys

From measurements of the magnetic properties of some dilute AuFe alloys we find that V₀, the strength of the Ruderman-Kittel-Kasuya-Yosida interaction, V(r) = (V₀ cos 2k_Fr)/r³, decreases rapidly from V₀ = 11.9 × 10^-36 erg cm³ at n = 42 ppm Fe to 1.03 × 10^-36 erg cm³ at 6050 ppm Fe. We suggest that the observed decrease of V₀ is due to self-damping of the RKKY oscillations, and discuss the significance of this decrease for the interpretation of other experiments on AuFe.     

Photoluminescence of hexagonal boron nitride: Effect of surface oxidation under UV-laser irradiation

We report on the UV laser-induced fluorescence of hexagonal boron nitride (h-BN) following nanosecond laser irradiation under vacuum and in different environments of nitrogen gas and ambient air. The observed fluorescence bands are tentatively ascribed to impurity and mono (V_N) or multiple (m-V_N with m=2 or 3) nitrogen vacancies. A structured fluorescence band between 300 and 350 nm is assigned to impurity-band transition and its complex lineshape is attributed to phonon replicas. An additional band at 340 nm, assigned to V_N vacancies on surface, is observed under vacuum and quenched by adsorbed molecular oxygen. UV-irradiation of h-BN under vacuum results in a broad asymmetric fluorescence at ∼400 nm assigned to m-V_N vacancies; further irradiation breaks more B-N bonds enriching the surface with elemental boron. However, no boron deposit appears under irradiation of samples in ambient atmosphere. This effect is explained by oxygen healing of radiation-induced surface defects. Formation of the oxide layer prevents B-N dissociation and preserves the bulk sample stoichiometry.     

Damping of optical phonons in metals and strongly doped semiconductors

The electron-phonon-induced damping of optical phonons arising in metals and strongly doped semiconductors under laser irradiation is investigated. The damping of both short-wave KV_F > ω₀ and long-wave KV_F < ω₀ optical phonons is calculated; K is the wavevector, ω₀ is the frequency of the optical phonon; V_F is the Fermi velocity. The electron- phonon-induced damping is important if the frequency of the optical phonon is larger than two frequencies of acoustic phonons of all branches in the range of the whole Brillouin zone. The damping of a soft transverse optical phonon in narrow-gap ferroelectric-semiconductors is also defined by the electron-phonon interaction. In other cases the main relaxation process for optical phonons in metals is the decay into two acoustic phonons due to lattice anharmonicity.     

A strongly asymmetric single-electron transistor operating as a zero-biased electrometer

We have studied a strongly asymmetric Al single-electron transistor with R₁ ? R₂ and C₁ ? C₂, where R_{1, 2} and C_{1, 2} are the tunnel resistances and capacitances of the first and second junction respectively. Due to the asymmetry in its electric parameters leading to strong asymmetry of the nonlinear I–V curve at zero bias (V = 0), the transistor demonstrated a remarkable current response to an AC signal at the values of the gate charge Q₀ close to (n + 1/2)e, where n is integer. A rather delicate regime of the transistor operation (V ? e/C_Σ) being important for unperturbed measurements was examined. The measured curves are in good agreement with a model based on the orthodox theory of single electron tunneling. This specific zero bias regime of an asymmetric transistor opens new opportunities for a single-electron transistor as an ultrasensitive charge/field sensor.     

Phonon dispersion curves of GaAsAlAs superlattices

The phonon properties of (GaAs)_m(AlAs)_n superlattices are studied with an eleven-parameter rigid-ion model. Short-range interactions up to the second neighbours are included, and the long-range Coulomb interaction is calculated exactly. Modes propagating both normal (k_// = 0) oblique (k_// ≡ 0) to the interfaces are studied. Anisotropy of zone center optical phonons is examined. The theoretical results are compared with the existing experimental data with favorable agreement.     

On wave and rheidity properties of the Earth’s crust

The properties of the Earth’s solid crust have been studied on the assumption that this crust has a block structure. According to the rotation model, the motion of such a medium (geomedium) follows the angular momentum conservation law and can be described in the scope of the classical elasticity theory with a symmetric stress tensor. A geomedium motion is characterized by two types of rotation waves with shortand long-range actions. The first type includes slow solitons with velocities of 0 ≤ V_sol ≤ c0, max = 1–10 cm s^–1; the second type, fast excitons with V₀ ≤ V_ex ≤ V_S–V_P. The exciton minimal velocity (V₀ = 0) depends on the energy of the collective excitation of all seismically active belt blocks proportional to the Earth’s pole vibration frequency (the Chandler vibration frequency). The exciton maximal velocity depends on the velocities of S (V_S ≈ 4 km s^–1) and/or P (V_P ≈ 8 km s^–1) seismic (acoustic) waves. According to the rotation model, a geomedium is characterized by the property physically close to the corpuscular–wave interaction between blocks that compose this medium. The possible collective wave motion of geomedium blocks can be responsible for the geomedium rheidity property, i.e., a superplastic volume flow. A superplastic motion of a quantum fluid can be the physical analog of the geomedium rheid motion.     

Relativistic comparison theorems for the Klein-Gordon equation with scalar and vector potentials in d-dimensions

Relativistic comparison theorems are established for discrete eigenvalues of Klein-Gordon equation with vector and scalar potentials in d-dimensions. Theorem 1: If V(λ) and S(λ) depend on a parameter λ, ∂S/∂λ?0, S?0, ∂V/∂λ?0, V?0, E>0, then it follows that ∂En/∂λ?0. Theorem 2: If S₂?S₁?0, 0?V₂?V₁, E>0, then the corresponding eigenvalues are ordered as En(2)?En(1). Theorem 3: If 0?V₂?V₁, S₂?|S₁|, En(1)>0, En(2)>0, then En(2)?En(1). Some illustrative examples are given.     

On the Debye temperature and Grüneisen parameters for hexagonal close-packed crystals consisting of p-H2 and o-D2 molecules

The expressions for the Debye temperature Θ as well as for the first (γ = ?[?ln(Θ)/?ln(V)] _T ) and second (q = [?ln(γ)/?ln(V)] _T ) Grüneisen parameters are derived based on the Mie-Lennard-Jones pair atomic interaction potential. The conditions imposed on the Θ(V/V ₀), γ(V/V ₀), and q(V/V ₀) dependences for V/V ₀ → 0 and for V/V ₀ → ∞ are analyzed. Here, V/V ₀ is the ratio of the molar volumes for pressure P at temperature T and for P = 0 at T = 0 K. Calculations are performed for crystals of parahydrogen and orthodeuterium at T = 0 K for V/V ₀ ranging from 1.30 to 0.01. Good agreement is reached between the calculated dependences and experimental data. The behavior of dependences Θ(V/V ₀), γ(V/V ₀), and q(V/V ₀) upon a variation of the isotopic composition of the crystal is analyzed.     

Neutron irradiation effects on I–V characteristics of Au/n-GaAs Schottky diodes

Diodes are one of the most important and widely used components of electronic circuits. These devices can be damaged especially when they are used in radiation fields whose effects depend on radiation type and energy. To investigate these effects, the Au/n-GaAs type Schottky diodes have been irradiated by neutrons emitted from a ²⁵²Cf source which provides neutrons at an average energy of 2.14 MeV. The diode parameters barrier height (Φ_b0), ideality factor (n) and series resistance (R_s) have been obtained from forward current–voltage (I–V) characteristics before and after irradiation and the results are discussed.     

Soft phonon mode at the martensitic phase transformation of AuCuZn2

The lattice dynamical property of AuCuZn₂ has been investigated by means of inelastic neutron scattering technique in connection with its martensitic phase transformation. The temperature dependent soft phonon was observed transformation. The temperature dependent soft phonon was observed around $\text{q =}\text{2}\text{3}\text{[110]}$ of TA₂ phonon branch. We have also found a premartensitic metastable phase, in which new satellite reflections at (H± $\text{2}\text{3}$, K ? $\text{2}\text{3}$, 0) have been observed around fundamental reflections with H + K = 4n. The atomic displacements of the soft phonon mode correspond to the atomic arrangement of the premartensitic phase.     

Ground-state energy of quantum liquids

The kinetic (K ₄ ⁰ (n) and K ₃ ⁰ (n)) and potential (V ₄ ⁰ (n) and V ₃ ⁰ (n)) energies of ⁴He and ³He atoms have been found from the law of corresponding states and the experimental data on the dependence of the ground-state energies E ₄ ⁰ (n) and E ₃ ⁰ (n) on the density of the isotopes ⁴He and ³He. In the approximation of structureless quantum liquid, the potential energies are equal, V ₄ ⁰ V ₃ ⁰ (n) = (n), and the kinetic energies are inversely proportional to the atomic mass, $K_4^0 (n) = \frac{3} {4}K_3^0 (n)$ . The potential energy given by the expression V ⁰ = 4E ₄ ⁰ ? 3E ₃ ⁰ to a high accuracy is linear in the density n, which is associated with nearly an absence of short-range order in liquid helium. The kinetic energy of liquid ⁴He is given by the expression K ₄ ⁰ = 3(E ₃ ⁰ ? E ₄ ⁰ ), which agrees with the experimental data on neutron scattering in liquid ⁴He. The quantities K ₄ ⁰ (n) and K ₃ ⁰ (n) determine the scale of all thermodynamic characteristics in the temperature range where the effects of the particle statistics can be neglected.     

On self-diffusion and surface energy under compression of diamond, silicon, and germanium

The dependences of activation (vacancy formation and self-diffusion) parameters, specific surface energy σ, and its isochoric temperature derivative versus relative volume V/V ₀ are calculated for diamond, silicon, and germanium along two isotherms at 300 and 3000 K. Here, V ₀ is the crystal volume under pressure P = 0 at temperature T = 0 K. It is shown that under a compression to V/V ₀ > (V/V ₀)_min, activation processes are suppressed during isothermal compression and enhanced during isochoric heating. However, for V/V ₀ = (V/V ₀)_min, the self-diffusion coefficient attains its minimal value. And for V/V ₀ < (V/V ₀)_min, self-diffusion is intensified; in this case, the self-diffusion coefficient is independent of temperature. This is due to the quantum effect: under superstrong compression, the atomic spacing becomes comparable with the amplitude of atomic vibrations, which leads to the tunnel transport of atoms over the crystal. It is shown that upon an isothermal decrease in V/V ₀, the surface energy, which attains is maximal value at (V/V ₀)_max, sharply decreases upon a further compression. For V/V ₀ ≤ (V/V ₀)_fr, the surface energy becomes negative (σ(V/V ₀)_fr = 0), which must stimulate fragmentation of the crystal, i.e., an increase in the surface (per atom) intercrystallite surface. It is shown that (V/V ₀)_fr ? (V/V ₀)_min.     

Microscopic magnetic properties of nonstoichiometric V2O3+x—NMR and inelastic spin-flip neutron scattering measurements

The local magnetic properties of the V sites in the nonstoichiometric V₂O_3+x (0 ? x <0.08) have been examined by nuclear magnetic resonance and inelastic spin-flip neutron scattering techniques. The samples with x = 0.01 and 0.02 show a paramagnetic metal (PM)-antiferromagnetic insulator (AFI) transition. In the AFI phase, two distinct ⁵¹V NMR signals with hyperfine fields H_n = 184.9±0.5 kOe and 71±1 kOe were observed at 1.8 K, which were assigned as due to V³⁺ and V³⁺ sites, respectively. On the other hand, the samples with x = 0.04 and 0.06 were metallic down to 1.4K, and showed a paramagnetic (PM)-antiferromagnetic (AFM) transition at about 10 K. In these samples, a ⁵¹V NMR signal with H_n = 58±2 k0e and one with 〈H_n〉 = 9kOe were observed at 1.8 K, which were assigned as due to V³⁺-like sites and the matrix V sites, respectively. These results are entirely consistent with those obtained from the neutron experiment. We propose that in the metallic phase (0.04 ? x < 0.08) the minority V⁴⁺-like sites are magnetically localized in the delocalized V matrix and may be responsible for the antiferromagnetic long range order below 10 K.     

On the surface energy of crystals of inert gases

The dependences of the specific surface energy (σ) and its isochoric temperature derivative (?σ/?T) _V on the degree of compression (V/V ₀) of the crystal are calculated on the basis of the Mie-Lennard-Jones pair potential of interatomic interaction. The calculations are performed for all face-centered cubic crystals of inert gases (from Ne to Rn) to the degree of compression V/V ₀ = 0.016 along three isotherms: 1K, T _m and 300 K, where T _m is the melting temperature at zero pressure (V/V ₀ = 1). The activation processes such as the creation of vacancies and self-diffusion are taken into account in the calculations. It is shown that the isotherm σ(V/V ₀) reaching its maximum at (V/V ₀)_max sharply decreases upon further compression. The surface energy becomes negative (σ(V/V ₀) _fr =0) at V/V ₀ ≤ (V/V ₀) _fr < (V/V ₀)_max which should stimulate the process of crystal fragmentation, i.e., an increase in the specific (per atom) intercrystallite surface. It is shown that at high temperatures the condition of fragmentation holds in the crystal in the case of uniform tension, but it is already in the region of the liquid phase. The values of σ, (?σ/?T) _V , the vacancy concentration and the fraction of the diffusion atoms are estimated at the points: V/V ₀ = 1, (V/V ₀)_max and (V/V ₀) _fr at 1 K, Tm and 300 K. The size evolution of the surface and activation parameters is studied using neon as an example.     

The role of hybridization on valence transitions in the spinless Falicov-Kimball model

The spinless Falicov-Kimball model with hybridization is studied in one dimension using small-cluster exact-diagonalization calculations. The resultant exact solutions are used to examine the f-state occupation n ^f as a function of f-level energy E _f, hybridization V and d-f interaction U. In addition, the phase diagram based on the finite-size scaling analysis of the single particle excitation energy is discussed both for the symmetric (E _f = 0) and unsymmetric (E _f ≠ 0) case. A number of remarkable results are found. (i) The f-electron occupation number as a function of E _f changes continuously, confirming renormalization-group results. No discontinuous transitions are observed at finite V. (ii) In the symmetric case the insulating state persists as the ground state for all nonzero V. (iii) Outside the symmetric point the hybridization stabilizes the metallic state for lower V and the insulating state for higher V. (iv) The metal-insulator transition takes place at V = V _c > 0. The values of the critical hybridization strength V _c are of order 10^?2.