Related papers: Electronic structure and minimal models for flat a…
Moir\'e systems featuring flat electronic bands exhibit a vast landscape of emergent exotic quantum states, making them one of the resourceful platforms in condensed matter physics in recent times. Tuning these systems via twist angle and…
We show that topological flat minibands can be engineered in a class of narrow gap semiconductor films using only an external electrostatic superlattice potential. We demonstrate that, for realistic material parameters, these bands are…
The kagome lattice has garnered significant attention due to its ability to host quantum spin Fermi liquid states. Recently, the combination of unique lattice geometry, electron-electron correlations, and adjustable magnetism in solid…
The detection of quantum oscillations in the electrical resistivity of YBa2Cu3O6.5 provides direct evidence for the existence of Fermi surface pockets in an underdoped cuprate. We present a theoretical study of the electronic structure of…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Moir\'e structures formed by twisting three layers of graphene with two independent twist angles present an ideal platform for studying correlated quantum phenomena, as an infinite set of angle pairs is predicted to exhibit flat bands.…
CsCr$_3$Sb$_5$ is a newly identified strongly correlated kagome superconductor, characterized by non-Fermi-liquid behavior at elevated temperatures and intertwined charge- and spin-density-wave order below $T_{DW}\approx 54$K. Under…
The origin of x-ray magnetic circular dichroism (XMCD) at the Cu L2,3 edge in YBa2Cu3O7/La(1-x)Ca(x)MnO3 superlattices is revealed by performing first-principle electronic structure calculation using fully-relativistic spin-polarized linear…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
Two-dimensional materials have attracted lots of research interests due to the fantastic properties that are unique to the bulk counterparts. In this paper, from the state-of-the-art first-principles, we predicted the stable structure of…
We develop a microscopic theory for plasmon excitations of graphene/${\alpha}$-RuCl${_3}$ heterostructures. Within a Kondo-Kitaev model with various interactions, a heavy Fermi liquid hosting flat bands emerges in which the itinerant…
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…
The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…
Development of quantum architectures during the last decade has inspired hybrid classical-quantum algorithms in physics and quantum chemistry that promise simulations of fermionic systems beyond the capability of modern classical computers,…
Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…
Electronic flat bands serve as a unique platform to achieve strongly-correlated phases. The emergence of a flat band around the Fermi level in 1T-TaS$_2$ in accompany with the development of a $\sqrt{13}\times\sqrt{13}$ charge density wave…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Recent more precise experiments have revealed both a slow and a fast quantum oscillation in the c-axis resistivity of nearly optimal to overdoped electron-doped high temperature superconductor $\mathrm{Nd_{2-x}Ce_{x}CuO_{4}}$. Here we study…
Moir\'e superlattices created by the twisted stacking of two-dimensional crystalline monolayers can host electronic bands with flat energy dispersion in which interaction among electrons is strongly enhanced. These superlattices can also…