相关论文: Electronic Structures of MgB{$_2$} under Uniaxial …
Manganese monophosphide (MnP) shows complicated magnetic states varying with both temperature and pressure. We calculate the magnetic and electronic structures of MnP at different pressures using first-principles methods and obtain spiral…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
We synthesized single crystalline and policrystalline MgB_2 under ambient pressures. The single crystals of MgB_2 were of good quality, where the crystal structure refinements were successfully converged with R = 0.020. The specific heat of…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
In this work, we present and evaluate a (111)-rotated eight-band $\mathbf{k}\cdot\mathbf{p}$ Hamiltonian for the zinc-blende crystal lattice to investigate the electronic properties of site-controlled InGaAs/GaAs quantum dots grown along…
The existence of two phases within one and the same hexagonal lattice of MgB2 compound, differing in Mg and B (in the homogeneity region) and especially in impurity oxygen content, as well as in microstructure, is demonstrated by various…
Certain lattices with specific geometries have one or more spectral bands that are strictly flat, i.e. the electron energy is independent of the momentum. This can occur robustly irrespective of the specific couplings between the lattices…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
The experimental realization of time dependent ultracold lattice systems has paved the way towards the implementation of new Hubbard-like Hamiltonians. We show that in a one dimensional two components lattice dipolar Fermi gas the…
We report on a Digital Image Correlation-based technique for the detection of in-plane elastic waves propagating in structural lattices. The experimental characterization of wave motion in lattice structures is currently of great interest…
The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…
We derive the energy density associated with an electromagnetic wave passing through a hyperbolic metamaterial (HMM). Both types of HMMs are studied. By considering a dispersive and absorbing HMM as an effective uniaxial crystal, we find…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…