Related papers: Quantum Size Effects in Pb/Si(111) Thin Films from…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
Graphene, as a material with a small intrinsic spin-orbit interaction of approximately 1 $\mu$eV, has a limited application in spintronics. Adsorption of graphene on the surfaces of heavy-metals was proposed to induce the strong…
In a zero-dimensional superconductor, quantum size effects(QSE) not only set the limit to superconductivity, but are also at the heart of new phenomena such as shell effects, which have been predicted to result in large enhancements of the…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
Recently, there has been tremendous research interest in novel bismide semiconductor materials (such as GaBi$_x$As$_{1-x}$) for wavelength-engineered, low-loss optoelectronic devices. We report a first study of the quantum confined Stark…
First-principles calculations of Cu(001) free-standing thin films have been performed to investigate the oscillatory quantum size effects exhibited in surface energy, work function, atomic relaxation, and adsorption energy of the cesium…
Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding energy and equilibrium geometry of small molecules as well as…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
Efficient spin injection from epitaxial ferrimagnetic NiFe$_2$O$_4$ thin films into a Pd layer is demonstrated via spin Seebeck effect measurements in the longitudinal geometry. The NiFe$_2$O$_4$ films (60 nm to 1 $\mu$m) are grown by…
Rare-earth ions (REI) have emerged as an attractive candidate for solid-state qubits, particularly as a quantum memory. Their 4f-4f transitions are shielded by filled 5s and 5p orbitals, offering a degree of protection from external…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
Band structure of InSb thin films with $<100>$ surface orientation is calculated using empirical pseudopotential method (EPM) to evaluate the performance of nanoscale devices using InSb substrate. Contrary to the predictions by simple…
We develop a theoretical framework to investigate the interplay between quantum size effect (QSE) and strain effect on the stability of metal nanofilms. The QSE and strain effect are shown to be coupled through the concept of "quantum…
Two-dimensional (2D) Pb nanoisland has established an ideal platform for studying the quantum size effects on growth mechanism, electronic structures as well as high-temperature superconductivity. Here, we investigate the growth and quantum…
Thin films of the wide band gap semiconductor $\beta$-Ga$_2$O$_3$ have a high potential for applications in transparent electronics and high power devices. However, the role of interfaces remains to be explored. Here, we report on…
Morphological instability of a planar surface ([111], [011], or [001]) of an ultra-thin metal film is studied in a parameter space formed by three major effects (the quantum size effect, the surface energy anisotropy and the surface stress)…
We quantify the effect of the spin-orbit interaction on the Rydberg-like series of image state electrons at the (111) and (001) surface of Ir, Pt and Au. Using relativistic multiple-scattering methods we find Rashba-like dispersions with…
Layered 1$T$-TiSe$_{2}$ has attracted much interest for the competition of charge density wave (CDW) and superconductivity in its bulk and even monolayer forms. Here we perform first-principles calculations of the electronic structure,…
Direct phonon spin-lattice relaxation of an electron qubit bound by a donor impurity or quantum dot in SiGe heterostructures is investigated. The aim is to evaluate the importance of decoherence from this mechanism in several important…
Typical BCS superconductors are microscopically homogeneous in real space governed by the coherent Cooper pairs with high phase stiffness of superfluid density, which is characterized by a coherence length. However, a periodic oscillation…