相关论文: Systematic first-principles study of impurity hybr…

We study impurity bound states and impurity-induced order in the superconducting state of LiFeAs within a realistic five-band model based on the band structure and impurity potentials obtained from density functional theory (DFT). In…

We describe a general materials design approach that produces large orbital energy splittings (orbital polarization) in nickelate heterostructures, creating a two-dimensional single-band electronic surface at the Fermi energy. The resulting…

Interfacial reactions and shear properties of the In-48Sn (in wt.%) ball grid array (BGA) solder joints after bonding were investigated with four different surface finishes of the substrate over an underlying Cu pad: electroplated Ni/Au…

First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…

We investigate how the coherence and spatial dressing of a single impurity evolve in the two-dimensional Bose-Hubbard model when the impurity couples attractively to the bath. Using large-scale, sign-problem-free worm-algorithm quantum…

In materials with strong local Coulomb interactions, simple defects such as atomic substitutions strongly affect both macroscopic and local properties of the system. A nonmagnetic impurity, for instance, is seen to induce magnetism nearby.…

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe$_2$S$_3$. The model is constructed by using {\it ab initio} hopping parameters and the ground…

Motivated by the recent experimental findings on the orbital ordering of cuprate SC, we have investigated the multi-orbital Hubbard model in the framework of Cu impurity approximation embedded in the O lattice by incorporating the 3d$^{8}$…

We develop a new theoretical framework for exploring a mobile impurity interacting strongly with a highly correlated bath of bosons in the quantum critical regime of a Mott insulator (MI) to superfluid (SF) quantum phase transition. Our…

Considering rhombohedral alpha-boron, rh-B12 as a matrix hosting interstitials particularly triatomic linear ones as in B12C3 better known as B4C, the subnitride B12N3 is proposed herein. The N3 triatomic linear alignment labeled N2-N1-N2…

We combined optical spectroscopy and first principles electronic structure calculations to reveal the charge gap in the polar magnet Fe$_2$Mo$_3$O$_8$. Iron occupation on the octahedral site draws the gap strongly downward compared to the…

By means of $ab \ initio$ band structure methods and model Hamiltonians we investigate the electronic, spin and topological properties of four monopnictides crystallizing in body centered tetragonal structure. We show that the Weyl bands…

The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…

The electronic structure and the anisotropy of the Al - N {\pi} and {\sigma} chemical bonding of wurtzite AlN has been investigated by bulk-sensitive total fluorescence yield absorption and soft x-ray emission spectroscopies. The measured N…

We study the interplay of correlations and disorder using an unrestricted Slave-Boson technique in real space. Within the saddle-point approximation, we find Friedel oscillations of the charge density in the vicinity of a nonmagnetic…

Using angle-resolved photoemission spectroscopy (ARPES), we studied the effect of the impurity potential on the electronic structure of FeTe$_{0.5}$Se$_{0.5}$ superconductor by substituting 10\% of Ni for Fe which leads to an electron…

The low-energy physics of rhombohedral $N$-layer graphene mainly arises on the external layers, where most of the {\pi} electrons are located. Their Bloch band structure defines a two-band semimetal; the dispersion relation scales as $\pm…

We show that a single impurity embedded in a cold atom bosonic Mott insulator leads to a novel polaron that exhibits correlated motion with an effective mass and a linear size that nearly diverge at critical value of the on-site…

Martensitic and magnetic properties of ferromagnetic shape memory alloys are known to depend up on structural modulations and associated changes in the Fermi surface. These modulations although periodic and spanning over multiple unit…

Heusler alloys that undergo martensitic transformation in ferromagnetic state are of increasing scientific and technological interest. These alloys show large magnetic field induced strains upon martensitic phase change thus making it a…