Full-potential LMTO study on the electronic structure of heavy-fermion compound LiV2O4

The electronic structure of heavy fermion compound LiV₂O₄ has been calculated using a self-consistent full-potential LMTO method. The results show that the conduction bands in this compound are formed from V 3 d states with a bandwidth of 2.5 eV. The symmetric characteristics of conduction bands are of t_2g in principle. The energy gap between conduction bands and fully occupied oxygen 2p bands is 1.9 eV. The band dispersions near Fermi energy display complicated structures. Furthermore, the N( E_F) and y_cal are 11.1 (states/eV/f.u.) and 26.7 mJ/mol.K₂ determined numerically by LDA calculation, respectively. It is insufficient to clarify the origin of local moment in LiV₂O₄ from plain LDA calculations. In addition to the above LDA calculation, we also found a LSDA solution of LiV₂O₄ that is lower in total energy than that of LDA calculation. Similarly, LSDA + GGA calculation yields almost the identical result as that in LSDA. We conclude that the mechanism responsible for heavy fermion properties in LiV₂O₄ might be somewhat different from the plain Kondo mechanism in conventional 4f and 5f heavy fermion compounds and perhaps the quantum transition might play an adequate role in heavy-ferrnion behaviors in LiV₂O₄.     

Properties of the heavy-fermion spectrum in the canted phase of antiferromagnetic intermetallides

We study the effect of the magnetic-field-induced canting of magnetic sublattices on the energy structure of heavy fermion quasiparticles in intermetallides with antiferromagnetic-type ordering. We work in the framework of an effective Hamiltonian of the periodic Anderson model in the regime of strong electron correlations. With the virtual transfers into high-energy double states taken into account, this Hamiltonian involves exchange interactions between spin moments of the f ions and the s-f-exchange coupling between the two subsystems. For a noncollinear problem geometry, we introduce a unitary transformation that allows reducing an eighth-order equation for the spectrum of heavy fermions to two fourth-order equations. We show that the quasimomentum dependence of the heavy-fermion energy changes qualitatively under the transition from the antiferromagnetic phase to a phase with a considerable canting angle emerging in an external magnetic field.     

Neutral Fermion with a Magnetic Moment in External Electromagnetic Fields

The interaction between a massive neutral fermion with a static (spin) magnetic dipole moment and an external electromagnetic field is described by the Dirac–Pauli equation. Exact solutions of this equation are obtained along with the corresponding energy spectrum for an axially symmetric external magnetic field and for some centrally symmetric electric fields. It is shown that the spin–orbital interaction of a neutral fermion with a magnetic moment determines both the characteristic properties of the quantum states and the fermion energy spectrum. It is found that (1) the discrete energy spectrum of a neutral fermion depends on the projection of the fermion spin on a certain quantization axis, (2) the ground energy level of a fermion in these electric fields as well as the energy levels of all bound states with a fixed value of the quantum number characterizing the projection of the fermion spin in the electric field E = er is degenerate and the degeneration order is countably infinite, and (3) the energy spectra of neutral fermions and antifermions with spin magnetic moments are symmetric in centrally symmetric fields. Bound states of a neutral fermion with a magnetic moment in an external electric field do exist even if the Dirac–Pauli equation does not explicitly contain the term with the fermion mass. In addition, in centrally symmetric electric fields, there exist a countably infinite set of pairs of isolated charge-conjugate zero-energy solutions of the Dirac–Pauli equation.     

First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo北大核心CSCD

The adsorption behavior of impurity gases on the surface of alloy ZrCo has an important influence on its hydrogen storage performance. The adsorption behavior of O2 on the ZrCo(110) surface was investigated with the first principles based on the pseudopotential plane wave method. The results of adsorption energy and charge analysis show that, the most stable geometry configuration was B3 (the Zr—Co bridge site) where the adsorption energy was –8.124 eV. The analysis of the density of states and the differential charge density show that, the adsorption behavior of O2 on the ZrCo(110) surface is a strong chemical adsorption, where the oxygen-oxygen bond breaks. The essence of bonding between atom O and the ZrCo(110) surface atom is that the electron orbit of atom O overlaps with the electron orbit of the surface atom, i.e. the 2s and 2p orbital electrons of atom O overlapped with the 4p and 4d orbital electrons of atom Zr and the 3d orbital electrons of atom Co on the surface. The research results make senses in revealing the poisoning mechanism of alloy ZrCo in impurity gases. © 2023 Editorial Office of Applied Mathematics and Mechanics. All rights reserved.     

Anomalous nonconservation of baryon number in decays of heavy fermions in electroweak theory

It is shown that the inclusion of a heavy fermionic doublet in the standard model of electroweak interactions can lead to the formation of nontopological soliton states of two different types. The effects of the complicated vacuum structure lead to instability of the soliton states with respect to anomalous decay with nonconservation of the fermionic quantum numbers. If the fermion mass exceeds a critical value m_cr10–18 TeV, then, besides the formation of the soliton state, there exists a possibility of rapid anomalous decay of the bare fermion.Institute of Nuclear Physics, USSR Academy of Sciences. Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 90, No. 1, pp. 21–36, January, 1992.     

Fermion bound states in the Aharonov-Bohm field in 2+1 dimensions

We find exact solutions of the Dirac equation that describe fermion bound states in the Aharonov-Bohm potential in 2+1 dimensions with the particle spin taken into account. For this, we construct self-adjoint extensions of the Hamiltonian of the Dirac equation in the Aharonov-Bohm potential in 2+1 dimensions. The self-adjoint extensions depend on a single parameter. We select the range of this parameter in which quantum fermion states are bound. We demonstrate that the energy levels of particles and antiparticles intersect. Because solutions of the Dirac equation in the Aharonov-Bohm potential in 2+1 dimensions describe the behavior of relativistic fermions in the field of the cosmic string in 3+1 dimensions, our results can presumably be used to describe fermions in the cosmic string field.     

Point Interaction Between Two Fermions and One Particle of a Different Nature

We consider a model of point interaction between two fermions and one particle of a different nature. The model is analogous to the Skornyakov–Ter-Martirosyan model. It is interpreted based on the self-adjoint extension theory for symmetric operators. We show that if the mass of the third particle is sufficiently smaller than the fermion mass, the corresponding energy operator has an infinite set of bound states with the energy values tending to –.     

Electronic structure of ZnO and its defects

The electronic structure of ZnO and its native point defects has been calculated using full potential linear Muffin-tin orbital ( FP-LMTO) method for the first time. The results show that Zn3d electrons play an important role in the bonding of ZnO. Vacant Zn (V_zn) and interstitial O (Oi) produce the shallow acceptor levels at 0.3 eV and 0.4 eV above the top of the valence band (VB), while interstitial Zn (Zni) produces a shallow donor level at 0.5 eV bellow the bottom of the conduction band (CB). However, Vacant O (Vo) produces a deep donor level at 1.3 eV below the bottom of CB. On the basis of these results, we confirm that Zni is the main factor to induce the native n-type conductivity in ZnO     

Molecular orbital ab initio and density functional theoretical study on reaction between PH2 and NO

The theoretical study of reaction between PH₂ and NO on the ground state potential energy surface is reported by using molecular orbital ab initio calculation and density function theory (DFT). Equilibrium structural parameters, harmonic vibrational frequencies, total energies and zero point energies of all species during reaction are computed by HF, MP2 (full) and B3LYP theory levels with the medium basis set 6-31G*. Theoretical results indicate that intermediate IM1(H₂PNO) is firstly formed by overcoming a small energy barrier TS1, and then two four-membered ring transient states TS2 and TS5, with energy barriers 103.3 and 102.6 kJ/mol respectively, then H-migration and isomerization are completed and the products PN and H₂O are formed. The reaction is exothermic one with −189.6 kJ/mol released.     

Zero-mass fermions in Coulomb and Aharonov-Bohm potentials in 2+1 dimensions

We consider the motion of a relativistic charged zero-mass fermion in Coulomb and Aharonov-Bohm potentials in 2+1 dimensions. With these singular external potentials, we construct one-parameter self-adjoint Dirac Hamiltonians classified by self-adjoint boundary conditions. We show that if the so-called effective charge becomes overcritical, then virtual (quasistationary) bound states occur. The wave functions corresponding to these states have large amplitudes near the Coulomb center, and their energy spectrum is quasidiscrete and consists of a number of broadened levels of a width related to the inverse lifetime of the quasistationary state. We derive equations for the quasidiscrete spectra and quasistationary state lifetimes and solve these equations in physically interesting cases. We study the so-called local densities of state, which can be assessed in physical experiments, as functions of the energy and the problem parameters, investigating these densities both analytically and graphically.     

Neutral Fermion Having Electric and Magnetic Moments in an External Electromagnetic Field

We show that in 2+1 dimensions, the Dirac equation for a neutral fermion possessing electric and magnetic dipole moments in an external electromagnetic field reduces to the Dirac equation for a charged fermion in a external field characterized by a certain 3-pseudo-vector potential. The effective charge of the neutral fermion is determined by its dipole moments. The effects of coupling electric and magnetic moments of the neutral fermion to the external electromagnetic field seem to be inseparable in physical experiments of any type. We find an exact solution of the Dirac equation for a massive neutral fermion with electric and magnetic dipole moments in a external plane-wave electromagnetic field. We derive expressions for the fermionic vacuum current induced by neutral fermions in the presence of external electromagnetic fields.     

Rearrangement of Energy Bands: Chern Numbers in the Presence of Cubic Symmetry

Formation of energy bands in the system of rotation-vibration quantum states of molecules is described within semi-quantum models under the presence of a symmetry group characterizing the equilibrium molecular configuration. Effective rotation-vibration Hamiltonians are written in two-quantum state models with rotational variables treated as classical ones. Eigen-line bundles associated with eigenvalues of 2×2 Hermitian matrix defined on rotational classical phase space which is a two-dimensional sphere are characterized by the first Chern class. Explicit procedure for the calculation of Chern numbers are suggested and realized for a family of Hamiltonians depending on extra control parameters in the presence of symmetry. Effective Hamiltonians for two vibrational states transforming according to some representations of the cubic symmetry group are studied. Chern numbers are evaluated for respective model Hamiltonians. The iso-Chern diagrams are introduced which split the parameter space into regions with fixed Chern numbers.     

Synthesis and characterization of C3N4 hard films

C3N4 films have been synthesized on both Si and Pt substrates by microwave plasma chemical vapor deposition (MPCVD) method. X-ray spectra were calculated for single phase α-C3N4 and β-C3N4 respectively. The experimental X-ray spectra of films deposited on both Si and Pt substrates showed all the strong peaks of α-C3N4 and β-C3N4, so the films are mixtures of α-C3N4 and β-C3N4. The N/C atomic ratio is in the range of 1.0-2.0. X-ray photoelectron spectroscopy (XPS) analysis indicated that the binding energy of C 1s and N 1s are 286.2 eV and 399.5 eV respectively, corresponding to polarized C-N bond. Fourier transform infrared absorption (FT-IR) and Raman spectra support the existence of C-N covalent bond in the films. Nano-indentation hardness tests showed that the bulk modulus of a film deposited on Pt is up to 349 GPa.     

Optical properties of nanocrystalline silicon embedded in SiO2

Nanocrystalline silicon embedded SiO₂ matrix has been formed by annealing the a-SiO_x films fabricated by plasma enhanced chemical vapor deposition technique. Absorption and photoluminescence spectra of the films have been studied in conjunction with micro-Raman scattering spectra. It is found that absorption presents an exponential dependence of absorption coefficient to photon energy in the range of 1.5–3.0 eV, and a sub-band appears in the range of 1.0–1.5 eV. The exponential absorption is due to the indirect band-to-band transition of electrons in silicon nanocrys-tallites, while the sub-band absorption is ascribed to transitions between surfaces and/or defect states of the silicon nanocrystallites. The existence of Stokes shift between absorption and photoluminescence suggests that the phonon-assisted luminescence would be enhanced due to the quantum confinement effects.     

Quasi-exact solution of the problem of relativistic bound states in the (1+1)-dimensional case

We investigate the problem of bound states for bosons and fermions in the framework of the relativistic configurational representation with the kinetic part of the Hamiltonian containing purely imaginary finite shift operators e^±ihd/dx instead of differential operators. For local (quasi)potentials of the type of a rectangular potential well in the (1+1)-dimensional case, we elaborate effective methods for solving the problem analytically that allow finding the spectrum and investigating the properties of wave functions in a wide parameter range. We show that the properties of these relativistic bound states differ essentially from those of the corresponding solutions of the Schrödinger and Dirac equations in a static external potential of the same form in a number of fundamental aspects both at the level of wave functions and of the energy spectrum structure. In particular, competition between ? and the potential parameters arises, as a result of which these distinctions are retained at low-lying levels in a sufficiently deep potential well for ? ? 1 and the boson and fermion energy spectra become identical.     

Clusters die hard: Time-correlated excitation in the Hamiltonian mean field model

The Hamiltonian mean field (HMF) model has a low-energy phase where N particles are trapped inside a cluster. Here, we investigate some properties of the trapping/untrapping mechanism of a single particle into/outside the cluster. Since the single particle dynamics of the HMF model resembles the one of a simple pendulum, each particle can be identified as a high-energy particle (HEP) or a low-energy particle (LEP), depending on whether its energy is above or below the separatrix energy. We then define the trapping ratio as the ratio of the number of LEP to the total number of particles and the “fully-clustered” and “excited” dynamical states as having either no HEP or at least one HEP. We analytically compute the phase-space average of the trapping ratio by using the Boltzmann–Gibbs stable stationary solution of the Vlasov equation associated with the N → ∞ limit of the HMF model. The same quantity, obtained numerically as a time average, is shown to be in very good agreement with the analytical calculation. Another important feature of the dynamical behavior of the system is that the dynamical state changes transitionally: the “fully-clustered” and “excited” states appear in turn. We find that the distribution of the lifetime of the “fully-clustered” state obeys a power law. This means that clusters die hard, and that the excitation of a particle from the cluster is not a Poisson process and might be controlled by some type of collective motion with long memory. Such behavior should not be specific of the HMF model and appear also in systems where itinerancy among different “quasi-stationary” states has been observed. It is also possible that it could mimick the behavior of transient motion in molecular clusters or some observed deterministic features of chemical reactions.     

Fermions in strong external fields in 2+1 and 1+1 dimensions

The creation of electron-positron pairs from a vacuum by an external Coulomb field is examined within (2+1)-dimensional quantum electrodynamics. If the electromagnetic coupling constant exceeds 0.62 (Z= 85), then in a simple model with a finite-size nucleus, the lower electron level crosses the boundary of the negative-energy continuum (i.e., Dirac sea), and a hole (i.e., positively charged fermion) appears in the negative-energy continuum. An equation is obtained that describes the levels of the ground and excited electron states in a strong Coulomb field of the nucleus. The critical nucleus charge is found for a few lowest electron states. The critical charge in 2+1 dimensions is significantly smaller than in 3+1 dimensions. The problem is reduced to the case of a bounded Coulomb field in 1+1 dimensions without a magnetic field. The interaction of a fermion and an external scalar field in 2+1 and 1+1 dimensions is investigated. Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol 122, No. 3, pp. 372–384, March, 2000     

Spontaneous fermion creation in the coulomb field and Aharonov-Bohm potential in 2+1 dimensions

We find exact solutions of the Dirac equation and the fermion energy spectrum in the Coulomb (vector and scalar) potential and Aharonov-Bohm potential in 2+1 dimensions taking the particle spin into account. We describe the fermion spin using the two-component Dirac equation with the additional (spin) parameter introduced by Hagen. We consider the effect of creation of fermion pairs from the vacuum by a strong Coulomb field in the Aharonov-Bohm potential in 2+1 dimensions. We obtain transcendental equations implicitly determining the electron energy spectrum near the boundary of the lower energy continuum and the critical charge. We numerically solve the equation for the critical charge. We show that for relatively weak magnetic flows, the critical charge decreases (compared with the case with no magnetic field) if the energy of interaction of the electron spin magnetic moment with the magnetic field is negative and increases if this energy is positive. __________ Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 158, No. 2, pp. 250–262, February, 2009.     

The role of Sm ions in optical storage of SrS∶Eu, Sm

The optical absorption spectra of infrared stimulable phosphor SrS∶Eu, Sm in the saturated and bleached states of optical storage were investigated. The valence and number of Sm3+ ions were examined via the Sm3+ 4f-4f absorption in near-infrared region. It was found that the broad band absorption corresponding to the transition for electrons stimulated from the traps to the conduction band is decreased at the wavelengths of Sm3+ absorption lines. The dependence of optical storage on Sm concentration was measured. A new trapping mechanism in SrS∶Eu,Sm was presented based on our experimental results and the role of Sm ions was identified.