相关论文: Controlling the TiN electrode work function at the…

This paper presents the fabrication and characterization of superconducting qubit components from titanium nitride (TiN) and aluminum nitride (AlN) layers to create Josephson junctions and superconducting resonators in an all-nitride…

Topological insulators (TIs) present a neoteric class of materials, which support delocalised, conducting surface states despite an insulating bulk. Due to their intriguing electronic properties, their optical properties have received…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…

Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…

Topological states of quantum matter have inspired both fascinating physics findings and exciting opportunities for applications. Due to the over-complicated structure of, as well as interactions between, real materials, a faithful quantum…

Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…

Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li(0.6)Mn(2)O(4) (100) surfaces. EC is a key component of the electrolyte…

We explore nanoribbons from topological two-dimensional stanene as channel material in tunnel field effect transistors. This novel technological option offers the possibility to build pure one-dimensional (1D) channel devices (comprised of…

The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…

Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…

The optical and electronic properties of Mg-Ti hydrides are studied using first-principles density functional theory. Dielectric functions are calculated for MgxTi(1-x)H2 with compositions x = 0.5, 0.75, and 0.875. The structure is that of…

An architecture for a quantum computer is presented in which spins associated with donors in silicon function as qubits. Quantum operations on the spins are performed using a combination of voltages applied to gates adjacent to the spins…

Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…

In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping…

In this chapter, we illustrate how a trapped ion system can be used for the experimental study of quantum thermodynamics, in particular, quantum fluctuation of work. As technology of nano/micro scale develops, it becomes critical to…

The electrical properties of thin TiO2 films have recently been extensively exploited towards enabling a variety for metal-oxide electron devices: unipolar/bipolar semiconductor devices and/or memristors. In such efforts, investigations on…

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…

We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…

Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…