Related papers: On structure-stabilizing electronic interferences …
When two-dimensional atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals can start influencing each others electronic properties. Of particular interest is the situation when the…
We have laid out the results of a rigorous theoretical investigation into the response of electron dressed states, i.e., interacting Floquet states arising from the off-resonant coupling of Dirac spin-1 electrons in the $\alpha$-$T_3$…
We report the phase coherent splitting of Bose-Einstein condensates by means of a phase grating produced near the surface of a micro-electronic chip. A lattice potential with a period of $4\mu$m is generated by the superposition of static…
Electronic band structures in solids stem from a periodic potential reflecting the structure of either the crystal lattice or an electronic order. In the stoichiometric ruthenate Ca$_3$Ru$_2$O$_7$, numerous Fermi surface sensitive probes…
Few-layer graphene systems come in various stacking orders. Considering tight-binding models for electrons on stacked honeycomb layers, this gives rise to a variety of low-energy band structures near the charge neutrality point. Depending…
The effect of electron correlation (EC) on the electronic structure in MgB$_2$, AlB$_2$ and ZrB$_2$, is studied by examining the partial density of states (PDOS) of B-2$p\sigma$ and $p\pi$ orbitals using the polarization dependence of x-ray…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
Layered material $\alpha$-RuCl$_3$ has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several…
The electronic orders in Hubbard models on a Kagome lattice at van Hove filling are of intense current interest and debate. We study this issue using the singular-mode functional renormalization group theory. We discover a rich variety of…
The ground state structure of few-electron concentric double quantum rings is investigated within the local spin density approximation. Signatures of inter-ring coupling in the addition energy spectrum are identified and discussed. We show…
In the framework of time-dependent density functional theory, we obtain high-order harmonics of photon energies up to 10 Up from bilayer crystals with an interlayer spacing d = 70 {\AA}. At grazing incidence, a clear double-plateau…
We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…
A wide variety of experimental results and theoretical investigations in recent years have convincingly demonstrated that several transition metal oxides and other materials, have dominant states that are not spatially homogeneous. This…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
Disorder in crystals is rarely random, and instead involves local correlations whose presence and nature are hidden from conventional crystallographic probes. This hidden order can sometimes be controlled, but its importance for physical…
Electronic phase behavior in correlated-electron systems is a fundamental problem of condensed matter physics. We argue here that the change in the phase behavior near the surface and interface, i.e., {\em electronic reconstruction}, is the…