Wannier functions of isolated bands in one-dimensional crystals

We present a simple procedure to obtain the maximally localized Wannier function of isolated bands in one-dimensional crystals with or without inversion symmetry. First, we discuss the generality of dealing with real Wannier functions. Next, we use a transfer-matrix technique to obtain nonoptimal Bloch functions which are analytic in the wave number. This produces two classes of real Wannier functions. Then, the minimization of the variance of the Wannier functions is performed, by using the antiderivative of the Berry connection. In the case of centrosymmetric crystals, this procedure leads to the Wannier-Kohn functions. The asymptotic behavior of the Wannier functions is also analyzed. The maximally localized Wannier functions show the expected exponential and power-law decays. Instead, nonoptimal Wannier functions may show reduced exponential and anisotropic power-law decays. The theory is illustrated with numerical calculations of Wannier functions for conduction electrons in semiconductor superlattices.

Wannier functions of a one-dimensional photonic crystal with inversion symmetry

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Analytical optimization of spread and change of exponential decay of generalized Wannier functions in one dimension

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Bloch-Kohn and Wannier-Kohn functions in one dimension

Bloch and Wannier functions of the Kohn type for a quite general one-dimensional Hamiltonian with inversion symmetry are studied. Important clarifications on null minigaps and the symmetry of those functions are given, with emphasis on the Kronig-Penney model. The lack of a general selection rule on the miniband index for optical transitions between edge states in semiconductor superlattices is discussed. A direct method for the calculation of Wannier-Kohn functions is presented.

Cálculo de funções de Wannier eletrônicas para aplicações em ciência dos materiais

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Funções de Wannier para cristais fotônicos unidimensionais

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Funções de Wannier generalizadas para aplicações em Ciência dos Materiais

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Theoretical evidence and chemical origin of the magnetism-dependent electrostructural coupling in La2NiMnO6

Using first-principles density-functional calculations, we determine and analyze the Born effective charges Z(*) that describe the coupling between electric field and atomic displacements for ferromagnetic double-perovskite compound, La2NiMnO6. We find that th Born effective charge matrix of Ni in La2NiMnO6, has an anomalously large antisymmetric component, whose magnitude reduces substantially upon change in the magnetic ordering between Ni and Mn, showing it to be a magnetism-dependent electrostructural coupling. We use a local picture of the electronic structure obtained with Wannier functions, along with its band-by-band decomposition to determine its electronic origin.

Helmholtz Fermi surface harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals

We present a new efficient numerical approach for representing anisotropic physical quantities and/or matrix elements defined on the Fermi surface (FS) of metallic materials. The method introduces a set of numerically calculated generalized orthonormal functions which are the solutions of the Helmholtz equation defined on the FS. Noteworthy, many properties of our proposed basis set are also shared by the FS harmonics introduced by Philip B Allen (1976 Phys. Rev. B 13 1416), proposed to be constructed as polynomials of the cartesian components of the electronic velocity. The main motivation of both approaches is identical, to handle anisotropic problems efficiently. However, in our approach the basis set is defined as the eigenfunctions of a differential operator and several desirable properties are introduced by construction. The method is demonstrated to be very robust in handling problems with any crystal structure or topology of the FS, and the periodicity of the reciprocal space is treated as a boundary condition for our Helmholtz equation. We illustrate the method by analysing the free-electron-like lithium (Li), sodium (Na), copper (Cu), lead (Pb), tungsten (W) and magnesium diboride (MgB2)

A simple geometrical path towards hybrid orbitals

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Derivation of the spin Hamiltonians for Fe in MgO

A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non-magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In the first step we calculate the electronic structure employing standard density functional theory (DFT), based on generalized gradient approximation (GGA), using plane waves as a basis set. The corresponding basis of atomic-like maximally localized Wannier functions is derived and used to represent the DFT Hamiltonian, resulting in a tight-binding model for the atomic orbitals of the magnetic impurity. The third step is to solve, by exact numerical diagonalization, the N electron problem in the open shell of the magnetic atom, including both effects of spin–orbit and Coulomb repulsion. Finally, the low energy sector of this multi-electron Hamiltonian is mapped into effective spin models that, in addition to the spin matrices S, can also include the orbital angular momentum L when appropriate. We successfully apply the method to Fe in MgO, considering both the undistorted and Jahn–Teller (JT) distorted cases. Implications for the influence of Fe impurities on the performance of magnetic tunnel junctions based on MgO are discussed.

MULTI-BAND BOSE HUBBARD MODELS AND EFFECTIVE THREE-BODY INTERACTIONS

Experiments with ultracold atoms in optical lattice have become a versatile testing ground to study diverse quantum many-body Hamiltonians. A single-band Bose-Hubbard (BH) Hamiltonian was first proposed to describe these systems in 1998 and its associated quantum phase-transition was subsequently observed in 2002. Over the years, there has been a rapid progress in experimental realizations of more complex lattice geometries, leading to more exotic BH Hamiltonians with contributions from excited bands, and modified tunneling and interaction energies. There has also been interesting theoretical insights and experimental studies on “un- conventional” Bose-Einstein condensates in optical lattices and predictions of rich orbital physics in higher bands. In this thesis, I present our results on several multi- band BH models and emergent quantum phenomena. In particular, I study optical lattices with two local minima per unit cell and show that the low energy states of a multi-band BH Hamiltonian with only pairwise interactions is equivalent to an effec- tive single-band Hamiltonian with strong three-body interactions. I also propose a second method to create three-body interactions in ultracold gases of bosonic atoms in a optical lattice. In this case, this is achieved by a careful cancellation of two contributions in the pair-wise interaction between the atoms, one proportional to the zero-energy scattering length and a second proportional to the effective range. I subsequently study the physics of Bose-Einstein condensation in the second band of a double-well 2D lattice and show that the collision aided decay rate of the con- densate to the ground band is smaller than the tunneling rate between neighboring unit cells. Finally, I propose a numerical method using the discrete variable repre- sentation for constructing real-valued Wannier functions localized in a unit cell for optical lattices. The developed numerical method is general and can be applied to a wide array of optical lattice geometries in one, two or three dimensions.

WANNIER QUANTIZATION OF A SUPERLATTICE SUBBAND UNDER AN ELECTRIC-FIELD

Wavefunctions of electronic Wannier-Stark states in a superlattice are calculated with a finite Kronig-Penney model. Overlap integrals between electron and heavy-hole wavefunctions centred in the same well layer, and in first- and second-neighbour wells are calculated as functions of the applied field. The results show good agreement with experimental results on photoluminescence. The problem is also treated by a one-band approximation method, which gives a closed expression for the wavefunction of the Wannier-Stark states; this is compared with the results of accurate calculations with the Kronig-Penney model.

Semiclassical treatment of Wannier's theory when the exponent diverges

We consider a non-standard application of the Wannier model. A physical example is the single ionization of a hydrogenic beryllium ion with a fully stripped beryllium ion, where the ratio of the charge of the third particle to the charges of the escaping particles is 1/4; we investigate the single ionization by an electron of an atom comprising an electron and a nucleus of charge 1/4. An infinite exponent is obtained suggesting that this process is not tractable within the Wannier model. A modified version of Crothers' uniform semiclassical wavefunction for the outgoing particles has been adopted, since the Wannier exponents and are infinite for an effective charge of Z = 1/4. We use Bessel functions to describe the Peterkop functions u and u and derive a new turning point ?. Since u is well behaved at infinity, there exists only the singularity in u at infinity, thus we employ a one- (rather than two-) dimensional change of dependent variable, ensuring that a uniform solution is obtained that avoids semiclassical breakdown on the Wannier ridge. The regularized final-state asymptotic wavefunction is employed, along with a continuum-distorted-wave approximation for the initial-state wavefunction to obtain total cross sections on an absolute scale. © 2006 IOP Publishing Ltd.

Wannier-function approach to electron states in superlattices under an electric field

Electron quasi-stationary states in a periodic semiconductor superlattice are calculated, as linear combinations of Wannier-Kohn functions, for different values of an electric field applied along the heterostructure. A comparison with an alternative approach, which is based on the localization of quasi-stationary states, is performed. (C) 2004 Elsevier Ltd. All rights reserved.