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FeSe has been one of the most intensively studied iron-based superconductors over the past two decades, exhibiting a wide range of phenomena such as unconventional superconductivity, nematic order, magnetism, orbital-selective correlations,…
Symmetry is a cornerstone of quantum mechanics and materials theory, underpinning the classification of electronic states and the emergence of complex phenomena such as magnetism and superconductivity. While symmetry breaking in density…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
Unconventional symmetry breaking due to nonlocal order parameters has attracted considerable attention in many strongly correlated metals. Famous examples are the nematic order in Fe-based superconductors and the star-of-David charge…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
Four-dimensional string theories predict in general the existence of light exotic particles with fractional electric charges. Such particles could escape present observations if they are confined by a gauge group of the "hidden" sector into…
Understanding the mechanisms that drive spontaneous rotational symmetry breaking in correlated electron systems is a central challenge in condensed matter physics. Although such symmetry breaking phases have been studied in low-dimensional…
Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
The concept of symmetry breaking and the emergence of corresponding local order parameters constitute the pillars of modern day many body physics. The theory of quantum entanglement is currently leading to a paradigm shift in understanding…
We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry…
In some d-electron oxides the measured effective mass m(exptl) has long been known to be significantly larger than the model effective mass m(model) deduced from mean-field band theory, i.e., m(exptl) = beta * m(model), where beta > 1 is…
The microscopic arrangement of atoms and molecules is the determining factor in how materials behave and perform. Beyond the long-range periodicity, the local disorder with local structures deviating from the average lattice structure plays…
We provide a minimal continuum model for mesoscale plasticity, explaining the cellular dislocation structures observed in deformed crystals. Our dislocation density tensor evolves from random, smooth initial conditions to form self-similar…
An alternative approach to density functional theory based on self-consistent field theory for ring polymers is applied to neutral atoms hydrogen to neon in their ground states. The spontaneous emergence of atomic shell structure and…
Local symmetry breaking in complex materials is emerging as an important contributor to materials properties but is inherently difficult to study. Here we follow up an earlier structural observation of such a local symmetry broken phase in…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
In 2D topological systems chiral edges may exhibit a spectral change due to the formation of a Bose condensate and partial confinement in the bulk according to the topological symmetry breaking (TSB) mechanism. We analyze in detail what…