相关论文: First-principles structural optimization and elect…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
Within the framework of the kinetic energy driven d-wave superconductivity, the electronic structure of the electron doped cuprate superconductors is studied. It is shown that although there is an electron-hole asymmetry in the phase…
We have studied the electronic structure of electron-doped cuprate superconductors via measurements of high-field Shubnikov-de Haas oscillations in thin films. In optimally doped Pr$_{2-x}$Ce$_{x}$CuO$_{4\pm\delta}$ and…
In this paper we present a comprehensive study on the multi-objective optimization of two-dimensional porous phononic crystals (PnCs) in both square and triangular lattices with the reduced topology symmetry of the unit-cell. The fast…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
We have employed first-principles electronic structure calculations to examine the hypothetical (but plausible) oxide spinel, LiCr2O4 with the d^{2.5} electronic configuration. The cell (cubic) and internal (oxygen position) structural…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
We consider superconductivity in a system with $N$ Fermi surfaces, including intraband and interband effective electron-electron interactions. The effective interaction is described by an $N \times N$ matrix whose elements are assumed to be…
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…
The Bi$_2$Se$_3$ class of topological insulators has recently been shown to undergo a superconducting transition upon hole or electron doping (Cu$_x$-Bi$_2$Se$_3$ with T$_C$=3.8$^o$K and Pd$_x$-Bi$_2$Te$_3$ with T$_C$=5$^o$K), raising the…
The potassium-doped p-terphenyl compounds were synthesized in recent experiments and the superconductivity with high transition temperatures were reported, but the atomic structure of potassium-doped p-terphenyl is unclear. In this paper,…
We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
The effect of doping on electronic and other related properties of PbO-type FeSe1-xTex has been investigated theoretically using density functional method. The elastic properties for mono- and poly-crystalline FeSe1-xTex system are…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by…
We report on the growth of single-crystal potassium birnessite (K0.31MnO2*0.41H2O) and present both the average and local structural characterization of this frustrated magnetic system. Single crystals were obtained employing a flux growth…
We report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt-In stacking along the c-direction in this layered material…
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher…