Related papers: A period-doubled structure for the 90-degree parti…
We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled narrow band,…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
We find that at intermediate temperatures, the metallic temperature dependence of the conductivity \sigma(T) of 2D electrons in silicon is described well by a recent interaction-based theory of Zala et al. (Phys. Rev. B 64, 214204 (2001)).…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
In the dilute two-dimensional electron system in silicon, we show that the temperature below which Shubnikov-de Haas oscillations become apparent is approximately the same as the temperature below which an exponential decrease in resistance…
The electronic structure of heavily overdoped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ is investigated by angle-resolved photoemission spectroscopy. The long-sought bilayer band splitting in this two-plane system is observed in both normal and…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
The variational calculation of the two-electron reduced density matrix (2-RDM) is extended to periodic molecular systems. If the 2-RDM theory is extended to the periodic case without consideration of time-reversal symmetry, however, it can…
A general appearance of two-pole structures is exhibited in a relativistic Friedrichs-Lee model combined with a relativistic quark pair creation model in a consistent manner. This kind of two-pole structure could be found when a $q\bar q$…
To resolve the nature of the hidden order below 17.5\,K in the heavy fermion compound URu$_2$Si$_2$, identifying which symmetries are broken below the hidden order transition is one of the most important steps. Several recent experiments on…
According to the scaling theory of localization, all quantum electronic states are localized in two-dimensional (2D) systems. One consequence of the theory is that there is no quantum percolation transition in 2D. However, in a real system…
Degenerate two-photon indirect absorption in silicon is an important limiting effect on the use of silicon structures for all-optical information processing at telecommunication wavelengths. We perform a full band structure calculation to…
Using the two-dimensional ionic Hubbard model as a simple basis for describing the electronic structure of silicene in the presence of an electric field induced by the substrate, we use the coherent-potential approximation to calculate the…
We numerically study the scaling behavior of period doublings at the zero-coupling critical point in a four-dimensional volume-preserving map consisting of two coupled area-preserving maps. In order to see the fine structure of period…
Nanostructures, especially of silicon, are of paramount importance for new generation solar cell applications. The key material requirements for solar cells are good electrical conductivity, confinement of excitons, and a tunable band-gap…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
We report on backward second-harmonic-generation in bulk periodically poled congruent lithium niobate with a 3.2 microns period. A tunable continuous-wave Ti:sapphire laser allowed us exciting two resonant quasi-phase-matching orders in the…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
In a recent preprint cond-mat/9812216, Das Sarma and Hwang propose an explanation of the sharp decrease in resistivity at low temperatures which has been attributed to a transition to an unexpected conducting phase in dilute high-mobility…