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We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…

Materials Science · Physics 2009-11-11 K. S. Thygesen , L. B. Hansen , K. W. Jacobsen

We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…

Materials Science · Physics 2016-10-05 Jamal I. Mustafa , Sinisa Coh , Marvin L. Cohen , Steven G. Louie

We elaborate that for topological insulators and topological superconductors described by Dirac models in any dimension and symmetry class, the topological order can be mapped to lattice sites by a universal topological marker. Deriving…

Mesoscale and Nanoscale Physics · Physics 2023-01-25 Wei Chen

Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…

Mesoscale and Nanoscale Physics · Physics 2025-05-29 Trey Cole , David Vanderbilt

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…

Materials Science · Physics 2009-11-10 K. S. Thygesen , L. B. Hansen , K. W. Jacobsen

Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…

Mesoscale and Nanoscale Physics · Physics 2024-05-06 Zhenzhen Liu , Xiaoxi Zhou , Guochao Wei , Lei Gao , Bo hou , Jun-Jun Xiao

Topological phases, such as Chern insulators, are defined in terms of additive indices that are stable against the addition of trivial degrees of freedom. Such topology presents an obstruction to any Wannier representation, namely, the…

Mesoscale and Nanoscale Physics · Physics 2018-09-20 Hoi Chun Po , Haruki Watanabe , Ashvin Vishwanath

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…

Materials Science · Physics 2026-04-29 Aaron Mahler , Jacob Z. Williams , Neil Qiang Su , Weitao Yang

A universal feature of topological insulators is that they cannot be adiabatically connected to an atomic limit, where individual lattice sites are completely decoupled. This property is intimately related to a topological obstruction to…

Mesoscale and Nanoscale Physics · Physics 2020-02-12 Masaya Nakagawa , Robert-Jan Slager , Sho Higashikawa , Takashi Oka

We define topological invariants in terms of the ground states wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magneto-electric $\theta$ term in…

Strongly Correlated Electrons · Physics 2014-01-28 Zhong Wang , Shou-Cheng Zhang

The defining feature of topological insulators is that their valence states are not continuously deformable to a suitably defined atomic limit without breaking the symmetry or closing the energy gap. When the atomic limit is given by…

Mesoscale and Nanoscale Physics · Physics 2025-06-06 Zoltán Guba , Aris Alexandradinata , Tomáš Bzdušek

The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…

Mathematical Physics · Physics 2019-02-04 Horia Cornean , David Gontier , Antoine Levitt , Domenico Monaco

We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…

Mathematical Physics · Physics 2016-01-13 Domenico Fiorenza , Domenico Monaco , Gianluca Panati

In the presence of crystalline symmetries, second-order topological insulators can be featured by the polarization which is believed identical to the Wannier center. In this Letter, we show that second-order topological insulators are…

Optics · Physics 2022-08-22 Zhenzhen Liu , Guochao Wei , Jun-Jun Xiao

It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…

Other Condensed Matter · Physics 2008-03-11 H. D. Cornean , A. Nenciu , G. Nenciu

The localized nature of a flat band is understood by the existence of a compact localized eigenstate. However, the localization properties of a partially flat band, ubiquitous in surface modes of topological semimetals, have been unknown.…

Strongly Correlated Electrons · Physics 2023-12-25 Jin-Hong Park , Jun-Won Rhim

Wannier functions have widespread utility in condensed matter physics and beyond. Topological physics, on the other hand, has largely involved the related notion of compactly-supported Wannier-type functions, which arise naturally in flat…

Mesoscale and Nanoscale Physics · Physics 2025-05-21 Pratik Sathe , Rahul Roy

We provide a constructive proof of exponentially localized Wannier functions and related Bloch frames in 1- and 2-dimensional time-reversal symmetric (TRS) topological insulators. The construction is formulated in terms of periodic TRS…

Mathematical Physics · Physics 2017-01-13 Horia D. Cornean , Domenico Monaco , Stefan Teufel

We argue that various kinds of topological insulators (TIs) can be insightfully characterized by an inspection of the charge centers of the hybrid Wannier functions, defined as the orbitals obtained by carrying out a Wannier transform on…

Mesoscale and Nanoscale Physics · Physics 2014-03-17 Maryam Taherinejad , Kevin F. Garrity , David Vanderbilt

Topological heavy-fermion systems in three dimensions are usually classified as topological insulators or semimetals. Here, we theoretically predict a different type of heavy-fermion system (dubbed exceptional heavy-fermion semimetal) by…

Strongly Correlated Electrons · Physics 2023-02-01 Yu-Liang Tao , Tao Qin , Yong Xu
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