相关论文: First-principles structural optimization and elect…

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La$_3$Ni$_2$O$_7$, we comprehensively study this system using {\it ab initio} and random-phase approximation techniques. Our analysis…

Earlier we have proposed a new approach to the analysis of superconducting phase diagrams for cuprates and pnictides and have shown that the positions of superconducting domes on the diagrams can be predicted with high accuracy proceeding…

We propose a topology-optimization framework for optimizing finite structures of arbitrary shape by combining density-based methods with level-set approaches. We first optimize regular polygonal structures to suppress the photonic density…

Kamihara and coworkers' report of superconductivity at Tc = 26 K in fluorine-doped LaFeAsO inspired a worldwide effort to understand the nature of the superconductivity in this new class of compounds. These iron pnictide and chalcogenide…

Progresses in additive manufacturing technologies allow the realization of finely graded microstructured materials with tunable mechanical properties. This paves the way to a wealth of innovative applications, calling for the combined…

The recently reported nickel carbide superconductor, body centered tetragonal $I4/mmm$ Th$_2$NiC$_2$ with T$_c$ = 8.5 K increasing to 11.2 K upon alloying Th with Sc, is found to have very fine structure in its electronic spectrum,…

The electron-phonon and spin-phonon coupling in typical high-T_C cuprates, like LSCO and HBCO are peaked for just a few q-vectors because of the 2-dimensional Fermi surface shape. The activation of few spin-phonon modes compensates for the…

The structural and electronic properties of germanium clathrates Ge$_{46}$ and K$_8$Ge$_{46}$ are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by {\em ab initio}…

Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…

We explore the emergence of phonon-mediated superconductivity in bilayer borophenes by controlled intercalation with elements from the groups of alkali, alkaline-earth, and transition metals, using systematic first-principles and Eliashberg…

We perform first-principles calculation to study the electronic structure of HgBa$_{2}$Ca$_{n-1}$Cu$_{n}$O$_{2n+2+x}$ copper oxides up to $n = 6$ for the undoped parent compound $(x = 0)$ and up to $n = 3$ for the doped compound $(x > 0)$…

Recently, a new organic superconductor, K-intercalated Picene with high transition temperatures $T_c$ (up to 18\,K) has been discovered. We have investigated the electronic properties of the undoped relative, solid picene, using a…

Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

We discuss evolution of the Fermi surface (FS) topology with doping in electron doped cuprates within the framework of a one-band Hubbard Hamiltonian, where antiferromagnetism and superconductivity are assumed to coexist in a uniform phase.…

The relationships between material constructions and reflective spectrum patterns are important properties of photonic crystals. One particular interesting reflectance profile is a high-intensity and uniform three-peak pattern with peak…

Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We…

The diversities in crystal structures and ways of doping result in extremely diversified phase diagrams for iron-based superconductors. With angle-resolved photoemission spectroscopy (ARPES), we have systematically studied the effects of…

By means of oxide molecular beam epitaxy with shutter-growth mode, we have fabricated a series of electron-doped (Sr1-xLax)2IrO4(001)(x = 0, 0.05, 0.1 and 0.15) single crystalline thin films and then investigated the doping dependence of…

The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…