相关论文: Assessing The Band Gap Problem By Improving Upon T…

The extended Bose-Hubbard model in a quadratic trap potential is studied using a finite-size density-matrix renormalization group method (DMRG). We compute the boson density profiles, the local compressibility and the hopping correlation…

The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…

Topological band structures in electronic systems like topological insulators and semimetals give rise to highly unusual physical properties. Analogous topological effects have also been discussed in bosonic systems, but the novel phenomena…

The elastic wave propagation is investigated in the beam lattice material characterized by a square periodic cell with anti-tetrachiral microstructure. With reference to the Floquet-Bloch spectrum, focus is made on the band structure…

We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

Spectral gaps in the vibrational modes of disordered solids are key design elements in the synthesis and control of phononic metamaterials that exhibit a plethora of novel elastic and mechanical properties. However, reliably producing these…

It is well-known that band gaps, in the frequency domain, can be achieved by using periodic metamaterials. However it has been challenging to design materials with broad band gaps or that have multiple overlapping band gaps. For periodic…

We present the metamorphosis in the effective-potential profile of layered heterostructures, for several III-V semiconductor binary compounds, when the band mixing of light and heavy holes increases. A root-locus-like procedure, is directly…

Spontaneous orbital magnetism observed in twisted bilayer graphene (tBG) on nearly aligned hexagonal boron nitride (BN) substrate builds on top of the electronic structure resulting from combined G/G and G/BN double moire interfaces. Here…

The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…

Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…

In IV-VI semiconductor heterojunctions with band-inversion, such as those made of Pb$_{1-x}$Sn$_{x}$Te or Pb$_{1-x}$Sn$_{x}$Se, interface states are properly described by a two-band model, predicting the appearance of a Dirac cone in single…

We investigate the dynamical self-energy corrections of the electron-hole plasma due to electron-electron and electron-phonon interactions at the band edges of a quasi-one dimensional (1D) photoexcited electron-hole plasma. The…

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…

The exchange-correlation potentials stemming from the local-density approximation and several generalized-gradient approximations are known to have incorrect asymptotic decay. This failure is independent of the dimensionality, but so far…

Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…

Wave motion in a continuous elastic rod with a periodically attached inertial-amplification mechanism is investigated. The mechanism has properties similar to an "inerter" typically used in vehicle suspensions, however here it is…

We investigate the band-gap structure of the frequency spectrum for elastic waves in a high-contrast, two-component periodic elastic medium. We consider two-dimensional phononic crystals consisting of a background medium which is perforated…