相关论文: Structure Stability and Electronic Property for Al…

Theoretical and experimental studies agree that $\text{Bi}_{1-x}\text{Sb}_{x}$ ($0.07 \leq x \leq 0.21$) to be a three-dimensional topological insulator. However, there is still a debate on the corresponding…

Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…

Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer…

We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…

Metal mono-chalcogenide compounds offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, the InSe has attracted much attention due to the promise of outstanding…

We present an extensive study of structure, composition, electronic and magnetic properties of Ce--Pt surface intermetallic phases on Pt(111) as a function of their thickness. The sequence of structural phases appearing in low energy…

A full-zone 30-band $k$$\cdot$$p$ model is developed as an efficient and reliable tool to compute electronic band structure in Ge$_{1-x}$Sn$_{x}$ alloy. The model was first used to reproduce the electronic band structures in Ge and…

Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…

Theoretical investigations of surface-state electron dynamics in noble metals are reported. The dynamically screened interaction is computed, within many-body theory, by going beyond a free-electron description of the metal surface.…

In this study, we systematically investigate 3D momentum($\hbar k$)-resolved electronic structures of Ruddlesden-Popper-type iridium oxides Sr$_{n+1}$Ir$_n$O$_{3n+1}$ using soft-x-ray (SX) angle-resolved photoemission spectroscopy (ARPES).…

We investigate the electronic structures of the alloyed Bi$_{1-x}$Sb$_x$ compounds based on first-principle calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally…

Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensive investigation of the synthetic accessibility and…

Here we report the evolution of bulk band structure and surface states in rare earth mono-bismuthides with partially filled f shell. Utilizing synchrotron-based photoemission spectroscopy, we determined the three-dimensional bulk band…

We demonstrate theoretically that the electronic ground state of the potassium-covered Si(111)-B surface is a Mott insulator, explicitly contradicting band theory but in good agreement with recent experiments. We determine the physical…

Two-dimensional (2D) ferroelectric (FE) materials offer a large variety of electronic properties depending on chemical composition, number of layers and stacking-order. Among them, alpha-In2Se3 has attracted much attention due to the…

First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…

First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C:…

We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…