相关论文: Antiferromagnetic, Neutral, and Superconducting Ba…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
The localized states within the Heisenberg model of magnetism should be represented by best localized Wannier functions forming a unitary transformation of the Bloch functions of the narrowest partly filled energy bands in the metals.…
We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…
Motivated by recent developments in quantum simulation of synthetic dimensions, e.g. in optical lattices of ultracold atoms, we discuss here $d$-dimensional periodic, gapped quantum systems for $d \le 4$, with focus on the topology of the…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
We develop the symmetry classification of superconducting gap functions in electron bands that do not transform under the crystal point group operations like the pure spin-1/2 states. The Bloch state bases in twofold degenerate bands with…
We present an elaborate electron-spin resonance study of the low-energy dynamics and magnetization in the ordered phase of the magnetically frustrated spinel ZnCr$_2$O$_4$. We observe several resonance modes corresponding to different…
With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…
In this work we have investigated the orthorhombic to tetragonal phase transition in the Ba2Cu3O4Cl2 compound. This transition was observed by X-ray powder diffractometry carried out in samples heat treated between 700 and 750OC and also in…
This letter extends my recent paper on antiferromagnetic NiO [Structural Distortion Stabilizing the Antiferromagnetic and Insulating Ground State of NiO, Symmetry 2020, 12(1), 56] by including also the paramagnetic phase of this compound. I…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
A world-volume model of non-critical 3-brane is quantized in a strong coupling phase where fluctuations of the conformal mode become dominant. This phase, called the conformal-mode dominant phase, is realized at the very high energy far…
An elementary model of La2-xSrxCuO4 explaining the features of its superconducting phase diagram and the characteristics of spin textures without any assumption of stripe formation is proposed. The foundations of this model are the…
Microscopic mechanisms of the puzzling insulating ferromagnetism of half-filled La$_{4}$Ba$_{2}$Cu$_{2}$O$_{10}$ are elucidated with energy-resolved Wannier states. The dominant magnetic coupling, revealed through evaluated parameters ($t$,…
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions…
A first-principles study of the vibrational modes of PbTiO_3 in the ferroelectric tetragonal phase has been performed at all the main symmetry points of the Brillouin zone (BZ). The calculations use the local-density approximation and…
We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn$_2$As$_2$ are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of…