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Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
Alkali-metal adsorption on the surface of materials is widely used for in situ surface electron doping, particularly for observing unoccupied band structures by angle-resolved photoemission spectroscopy (ARPES). However, the effects of…
Angle-resolved photoemission spectromicroscopy on IrTe2 reveals evolution of mesoscopic striped domains across its first order phase transition at about 280 K. The striped texture of the domains is characterized by a herringbone arrangement…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
This work presents a theoretical study of the structural and electronic properties of bilayered silicon films under in-plane biaxial strain/stress using density functional theory. Atomic structures of the two-dimensional silicon films are…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
By means of first-principles calculations, we explore systematically the geometric, electronic and piezoelectric properties of multilayer SnSe. We find that these properties are layer-dependent, indicating that the interlayer interaction…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We have performed temperature (T) - dependent laser-photoemission spectroscopy of antiferromagnetic (AF) superconductor ErNi2B2C to study the electronic-structure evolution reflecting the interplay between antiferromagnetism and…
We study the electronic structure of WTe$_2$ thin film fakes with different thickness down to 11 nm. Angle-dependent quantum oscillations reveal a crossover from a three-dimensional (3D) to a two-dimensional (2D) electronic system when the…
Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…
The effect of spin-orbit coupling on the electronic structure of the layered iron-free pnictide superconductor, SrPtAs, has been studied using the full potential linearized augmented plane wave method. The anisotropy in Fermi velocity,…
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…
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…
Multiconfiguration Dirac-Fock and Relativistic Configuration Interaction methods have been employed to predict the structure and the width of $K\alpha_{1,2}$ x-ray lines of Al and Si. The influences of electron correlation and inclusion of…
The multi-layer $S={1\over 2}$ square lattice Heisenberg antiferromagnet with up to 6 layers is studied via various series expansions. For the systems with an odd number of coupled planes, the ground-state energy, staggered magnetization,…
Based on density functional theory calculations, the structural and electronic properties of polythiophene in periodic and oligomer forms have been investigated. In particular, the effects of Li or Cl adsorption onto a monolayer and Li or…
Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can significantly alter the mechanical and…