相关论文: Ab initio calculation of Effective Work Functions …

A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…

Nonstationary time series forecasting suffers from the distribution shift issue due to the different distributions that produce the training and test data. Existing methods attempt to alleviate the dependence by, e.g., removing low-order…

Quasiparticle calculations are performed to investigate the electronic band structures of various polymorphs of Hf and Zr oxides. The corrections with respect to density-functional-theory results are found to depend only weakly on the…

This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

With an MBE technique, a Si/Ge heterostructures are prepared containing layers of nanostructured Ge with quantum dots of size of several nanometers. The effective conductivity of the layers is determined by a quasioptical…

The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…

Let $T_1$, $T_2$ be two Calder\'on-Zygmund operators and $T_{1,\,b}$ be the commutator of $T_1$ with symbol $b\in {\rm BMO}(\mathbb{R}^n)$. In this paper, the author prove that, the composite operator $T_1T_2$ satisfies the following…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the…

Massive MIMO systems have the potential to significantly enhance spectral efficiency, yet their widespread integration is hindered by the high power consumption of the underlying computations. This paper explores the applicability and…

This chapter gives an overview of the progress in the field of computational superconductivity. Following the MgB2 discovery (2001), there has been an impressive acceleration in the development of methods based on Density Functional Theory…

We report on the transport and low-frequency noise measurements of MoS2 thin-film transistors with "thin" (2-3 atomic layers) and "thick" (15-18 atomic layers) channels. The back-gated transistors made with the relatively thick MoS2…

We have performed numerical modeling of dual-gate ballistic n-MOSFET's with channel length of the order of 10 nm, including the effects of quantum tunneling along the channel and through the gate oxide. Our analysis includes a…

We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory…

We report dual-gate modulation of topological insulator field-effect transistors (TI FETs) made on Bi2Te3 thin flakes with integration of atomic-layer-deposited (ALD) Al2O3 high-k dielectric. Atomic force microscopy study shows that ALD…

In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The semi-classical Boltzmann transport theory is used to…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

We study the charge state of the diffusing O$_2$ molecule during silicon oxidation through hybrid functional calculations. We calculate charge transition levels of O$_2$ in bulk SiO$_2$ and use theoretical band offsets to align these levels…

Field-effect transistors (FETs) with non-covalently functionalised molybdenum disulfide (MoS2) channels grown by chemical vapour deposition (CVD) on SiO2 are reported. The dangling-bond-free surface of MoS2 was functionalised with a…

Interfacial polarization-charge accumulation at the heterointerface-is a well-established tool in semiconductors, but its influence in metals remains unexplored. Here, we demonstrate that interfacial polarization can robustly modulate…