The spin-dependent transport properties of endohedral transition-metal-fullerene X@C66H4 (X=Fe,Co, Mn,Ni)

Inspired by recent experiments on the successful synthesis of hydrofullerene C₆₆H₄ in Tian et al. (2019) [12] with two negatively curved heptagons. Based on the density functional theory and nonequilibrium Green's function method, we report the spin-dependent transport through transition-metal-atom-encapsulated C₆₆H₄ hydrofullerene, i.e., X@C₆₆H₄(X=Fe, Co, Mn, Ni), contacted by single gold atoms via semi-infinite non-magnetic Au electrodes. It is found that, Mn- and Fe-doped systems show highly spin-polarized transmission as well as considerable magnetic moments whereas Ni-doped systems show completely spin-unpolarized transmission and nonmagnetic. Interestingly, Co-doped systems show two spin states, i.e., spin-polarized and spin-unpolarized ones. Further analysis shows that, for Mn-, Fe- and Ni-doped systems, the spin-polarized/unpolarized state is caused by the finite/(nearly-)zero magnetism of the encapsulated metal atom. While the magnetism in Co-doped systems is quenched for the top hexagonal doping case, but not for the side heptagonal doping one, which induces the spin-unpolarized/spin-polarized state. And the screening effect of electrodes on the magnetism of Co is the underlying physical mechanism. Our findings would be beneficial to the design of spintronics devices.     

Hysteresis, spin transitions, and magnetic ordering in the fractional quantum Hall effect

We have studied the development of metastable properties associated with a nearly spin-degenerate two-dimensional electron system. Application of large hydrostatic pressure significantly reduces the g-factor experienced by electrons in GaAs/AlGaAs heterostructure, and various fractional quantum Hall effect (FQHE) states are found to undergo transition to a spin-unpolarized ground state. In case of even numerator FQHE states, the spin transitions are accompanied by hysteresis and nonlinearity in the magnetotransport. These results strongly support a recent theory of quantum Hall magnetism in which competition between spin-polarized and spin-unpolarized ground states leads to an ordered phase that exhibits ferromagnetic correlation.     

Effective electron-electron interactions and magnetic phase transition in a two-dimensional electron liquid

We investigate the spin-dependent effective electron-electron interactions in a uniform system of two-dimensional electrons to understand the spontaneous magnetization expected to occur at very low density. For this purpose, we adopt the Kukkonen-Overhauser form for the effective interactions which are built by accurately determined local-field factors describing the charge and spin fluctuations. The critical behavior of the effective interaction for parallel spin electrons allows us to quantitatively locate the transition to the ferromagnetic state at r_s≈27. When the finite width effects are approximately taken into account the transition occurs at r_s≈30 in agreement with recent quantum Monte Carlo calculations.     

Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds

Ferromagnetic ordering of silver impurities in the AlN semiconductor is predicted by plane-wave ultrasoft pseudopotential and spin-polarized calculations based on density functional theory (DFT). It was found that an Ag impurity atom led to a ferromagnetic ground state in Ag_0.0625Al_0.9375N, with a net magnetic moment of 1.95 μ_B per supercell. The nitrogen neighbors at the basal plane in the AgN₄ tetrahedron are found to be the main contributors to the magnetization. This magnetic behavior is different from the ones previously reported on transition metal (TM) based dilute magnetic semiconductor (DMS), where the magnetic moment of the TM atom impurity is higher than those of the anions bonded to it. The calculated electronic structure band reveals that the Ag-doped AlN is p-type ferromagnetic semiconductor with a spin-polarized impurity band in the AlN band gap. In addition, the calculated density of states reveals that the ferromagnetic ground state originates from the strong hybridization between 4d-Ag and 2p-N states. This study shows that 4d transition metals such as silver may also be considered as candidates for ferromagnetic dopants in semiconductors.     

Spatial correlations in the electron gas: Path integral Monte Carlo simulation

Thermally excited states of the three-dimensional electron gas in a neutralizing background are computed by path integral Monte Carlo simulation for values of the Wigner-Seitz radius within the interval 5 < r _s < 15. Coulomb and exchange interactions, permutation symmetry, and spin state are treated explicitly. Variation of electron correlation functions with density and temperature is analyzed. Quantum effects suppress and enhance spatial correlation at low and high densities, respectively. Transition between the electron-gas states characterized by these opposite trends corresponds to a density of approximately 2.5 × 10²¹ cm^?3. A transition line between liquid-like and gaslike phases is determined in the temperature-density diagram. Weak anisotropy of many-body correlations in the liquid-like state stimulates excitation of spherically symmetric collective rotational modes. The effective short-range pseudopotential exhibits strong temperature dependence due to exchange effects. For strongly correlated systems, the characteristic screening length deviates from that predicted by the Thomas-Fermi screening model ( $ \sim \sqrt {r_s } $ ), approaching a linear function of r _s. The effective short-range interaction substantially differs from the Yukawa potential in mean field theory. Coulomb interaction shifts the Fermi level up by an order of magnitude or higher, and this effect becomes stronger with decreasing density.     

Electronic structure of adsorbed alkali atoms for comparison with UPS data

We have generalised our earlier work calculating the induced density of states in alkali chemisorption to include the valence np level in addition to the s level. This allows the theory to take account of the possibility of sp hybridization. Hybridization is said to be weak is the sp level separation ΔE_sP exceeds twice the width of the s or p_z resonance. In the converse case hybridization is strong and the induced density of states no longer reflects distinguishable s and p_z resonances. We argue that ΔE_sP for the chemisorbed alkali exceeds considerably that for the free alkali atom. In the case of Na on r_s = 2 jellium (considered typical of the smaller alkali on r_s = 2?3 substrates) hybridization is strong for the atomic value of ΔE_sp but weak when a somewhat larger value is taken, making the conclusions a little indefinite. For Cs on Cu(111), we find a clear situation of weak hybridization with the atomic ΔE_sP and a fortiori with a more realistic value. There should thus be a well defined 6s resonance in this system. Our estimate of the width of the 6s resonance is in good agreement with photoemission data.     

Effect of magnetic field on the TC and magnetic properties for the aligned MnBi compound

In the compound MnBi, a first-order transition from the paramagnetic to the ferromagnetic state can be triggered by an applied magnetic field and the Curie temperature increases nearly linearly with an increase in magnetic field by ∼2 K/T. Under a field of 10 T, T_C increases by 20 and 22 K during heating and cooling, respectively. Under certain conditions a reversible magnetic field or temperature induced transition between the paramagnetic and ferromagnetic states can occur. A magnetic and crystallographic H-T phase diagram for MnBi is given. Magnetic properties of MnBi compound aligned in a Bi matrix have been investigated. In the low temperature phase MnBi, a spin-reorientation takes place during which the magnetic moments rotate from being parallel to the c-axis towards the basal plane at ∼90 K. A measuring Dc magnetic field applied parallel to the c-axis of MnBi suppresses partly the spin-reorientation transition. Interestingly, the fabricated magnetic field increases the temperature of spin-reorientation transition T_s and the change in magnetization for MnBi. For the sample solidified under 0.5 T, the change in magnetization is ∼70% and T_s is ∼91 K.     

Correlation energy of 2-D electrons

The correlation energy and the Fermi momentum of an electron gas in 2-D are evaluated explicitly as functions of density. The ring diagram and first- and second-order exchange contributions are treated. In comparison with the 3-D case, the kinetic energy for the same r_s is approximately one-half and the exchange and correlation energies are somewhat larger. The ground state energy plotted against r_s shows a minimum at around r_s = 1.65 with a minimum value of ?0.9858 Ryd. If the third-order ring contribution is added, the curve is shifted upward. The correlation energy is ?0.6258 to order e⁴. The third-order ringw contribution increases this value almost linearly with r_s. The Fermi momentum decreases with r_s due to the contribution. Different from the 3-D case, no ln r_s term appears in the correlation energy within the approximation.     

Kondo effect and spin filtering in triangular artificial atoms

We studied, strongly correlated states in triangular artificial atoms. Symmetry-driven orbital degeneracy of the single particle states can give rise to an SU(4) Kondo state with entangled orbital and spin degrees of freedom, and a characteristic phase shift δ=π/4. Upon application of a Zeeman field, a purely orbital Kondo state is formed with somewhat smaller Kondo temperature and a fully polarized current through the device. The Kondo temperatures are in the measurable range. The triangular atom also provides a tool to systematically study the singlet-triplet transitions observed in recent experiments [Phys. Rev. Lett., 88 (2002) 126803, cond-mat/0208268 (2002)].     

Metamorphosis of the quantum Hall ferromagnet at nu=2/5

We report on the dramatic evolution of the quantum Hall ferromagnet in the fractional quantum Hall regime at nu=2/5 filling. A large enhancement in the characteristic time scale gives rise to a dynamical transition into a novel quantized Hall state. The observed Hall state is determined to be a zero-temperature phase distinct from the spin-polarized and spin-unpolarized nu=2/5 fractional quantum Hall states. It is characterized by a strong temperature dependence and puzzling correlation between temperature and time.     

Quasi-Debye response of ion-hopping conduction at lowest frequencies

On the basis of the relaxation mode theory, quasi-Debye response in the dynamic conductivity by hopping ions is theoretically investigated in three-dimensional random lattices with a uniform distribution of activation energies. It is shown at lowest frequencies that the dynamic conductivity is approximately given by σ(ω)∼σ(0)+A″ω^s″, s″=2−n, where n is a non-integer exponent originated from the mode diffusion length and density of states. The numerical analyses give rise to some values of s″<2, for example s″∼1.5, which behaves as s″→2 with increasing temperature.     

Ground-state properties of jellium metals with low electron densities

The ground state of a three-dimensional electron gas is theoretically investigated within the framework of the local spin density approximation with the Perdew–Zunger exchange-correlation energy. The system has been found to be in a one- or two-dimensional crystal state, when the Wigner sphere radius r_s has an intermediate value. At r_s=60, a triangular lattice with the lattice spacing 96.10 is the lowest energy state among fluids, 1D, 2D, and 3D crystals.     

Magnetic phase diagram in a quasi-two-dimensional electron gas

Using spin density functional theory within the framework of the local spin density approximation with Perdew-Zunger type exchange-correlation energy, ferromagnetism in a quasi-two-dimensional electron gas (Q-2DEG) is studied. The electronic and magnetic structures of a thin film are calculated as a function of film thickness and electron density. Ferromagnetism in the Q-2DEG is found to appear at a higher electron density than in the three-dimensional electron gas. Unless a film is very thin, with decreasing electron density, a magnetic phase transition occurs from a spin-unpolarized fluid to a Wigner film with surface magnetism, in which the spin polarization localizes only in the neighborhood of surfaces. Further decreasing density induces another transition to a fully spin-polarized ferromagnetic Wigner film.     

Motion of a 3D exciton in a magnetic field: Exciton-magnetoexciton “phase” transition

A rearrangement of the ground state of a Wannier-Mott exciton upon an increase in its momentum is considered. The phase diagram of the electron and the hole experiencing the Coulomb interaction on the magnetic momentum-external magnetic field plane is investigated. A jumplike exciton-magnetoexciton “phase” transition is observed upon an increase in the momentum in fields B weaker than a certain value B<B _tr1. As momentum P increases above a certain critical value P _tr(B), the ground state of the system changes from the hydrogen-like state polarized by the Lorentz force to the magnetoexciton state in which the average distance 〈 r〉 between the electron and the hole increases jumpwise in the transverse direction relative to the field. As the exciton momentum increases, its wave function is extended along the magnetic field, acquiring the shape of a strongly prolate ellipsoid. It is interesting that the momentum of the transition tends to a finite value P ₀>0 even for B→0. At the point of transition, the exciton energy-momentum relation changes jumpwise from a quadratic law to a relation virtually independent of the momentum. For B<B _tr1, the exciton-magnetoexciton transition becomes blurred.     

Nonuniform van der Waals theory

The liquid-vapor interface of a confined fluid at the condensation phase transition is studied in a combined hydrostatic/mean-field limit of classical statistical mechanics. Rigorous and numerical results are presented. The limit accounts for strongly repulsive short-range forces in terms of local thermodynamics. Weak attractive longer-range ones, like gravitational or van der Waals forces, contribute a self-consistent mean potential. Although the limit is fluctuationfree, the interface is not a sharp Gibbs interface, but its structure is resolved over the range of the attractive potential. For a fluid of hard balls with –r ^–6 interactions the traditional condensation phase transition with critical point is exhibited in the grand ensemble: A vapor state coexists with a liquid state. Both states are quasiuniform well inside the container, but wall-induced inhomogeneities show up close to the boundary of the container. The condensation phase transition of the grand ensemble bridges a region of negative total compressibility in the canonical ensemble which contains canonically stable proper liquid-vapor interface solutions. Embedded in this region is a new, strictly canonical phase transition between a quasiuniform vapor state and a small droplet with extended vapor atmosphere. This canonical transition, in turn, bridges a region of negative total specific heat in the microanonical ensemble. That region contains subcooled vapor states as well as superheated very small droplets which are microcanonically stable.     

On the ground state energy of a two-dimensional electron fluid

A new theory of the ground state energy of a two-dimensional electron fluid is presented. It is shown that the ring diagram contribution changes its analytical behavior atr _s =2^1/2, wherer _s is the usual density parameter defined by r_S = 1/a ₀(π n)^1/2,a ₀ being the Bohr radius andn is the electron density. For smallr _s , a high density series is obtained in agreement with the previous calculation. For larger _s , a hitherto unknown low density series is obtained. In the low density region, the first order exchange energy is completely cancelled out by a term from the ring contribution so that the ground state energy decreases in proportion tor _s ^?2/3 , followed byr _s ^/?4/3 and higher order terms. The energy is found to be minimum atr _s=1.4757, the minimum value being ?0.481915 Rydbergs.     

Geometric symmetry modulated spin polarization of electron transport in graphene-like zigzag FeB<Subscript>2</Subscript> nanoribbons

Due to electron deficiency, the graphene-like honeycomb structure of boron is unstable. By introducing Fe atoms, it is reported that FeB₂ monolayer has excellent dynamic and thermal stabilities at room temperature. Based on first-principles calculations, the spin-dependent transport of zigzag FeB₂ nanoribbons (ZFeB₂NRs) under ferromagnetic state (FM) is investigated. It is found that, around the Fermi level, FeB-terminated (or FeFe-terminated) ZFeB₂NRs exhibit completely spin-polarized (or spin-unpolarized) transmission, and BB-terminated configurations exhibit completely unpolarized or partially polarized transmission. Further analysis shows that, the hinge dihedral angle has a switching effect on the transport channels, and the spin polarization of the transmission is determined by the symmetry of the distribution of hinge dihedral angles along the transverse direction of the ribbon, where symmetric/asymmetric distribution induces spin-unpolarized/polarized transmission. Moreover, such a symmetry effect is found to be robust to the width of the ribbon, showing great application potential. Our findings may throw light on the development of B-based spintronic devices.     

Rigorous evaluation of the ring diagram contribution to the ground state energy of an electron gas

The ground state energy and the correlation energy of an electron gas are evaluated rigorously without using the smallr _s expansion and the small momentum-transfer approximation in the ring diagram contribution and taking into consideration the first order and second order exchange graphs. The Fermi momentum is determined by solving the number density equation without using iteration and is compared with that obtained by iteration. The ground state energy is found to stay positive in contrast to the iterative solution which becomes negative beyond a certain value ofr _s .     

Analytic theory of correlation energy and spin polarization in the 2D electron gas

We present an analytic theory of the pair distribution function and the ground-state energy in a two-dimensional (2D) electron gas with an arbitrary degree of spin polarization. Our approach involves the solution of a zero-energy scattering Schrödinger equation with an effective potential which includes a Fermi term from exchange and kinetic energy and a Bose-like term from Jastrow-Feenberg correlations. The form of the latter is assessed from an analysis of data on a 2D gas of charged bosons. We obtain excellent agreement with data from quantum Monte Carlo studies of the 2D electron gas. In particular, our results for the correlation energy show a quantum phase transition occurring at coupling strength r_s≈24 from the paramagnetic to the fully spin-polarized fluid.