相关论文: Ab initio calculation of Effective Work Functions …
The electrical performance of a tunnel field-effect transistor depends critically on the band offset at their semiconductor heterojunction interface. Historically, it has been difficult to experimentally determine how the electronic bands…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
Large-scale quantum computing requires cryogenic electronic controllers such as control/readout circuit and routing circuit. However, current technologies face high power dissipation problems, hindering large-scale qubit integration. Here,…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
Magnetic topological insulators (MTIs) are narrow gap semiconductor materials that combine non-trivial band topology and magnetic order. Unlike their nonmagnetic counterparts, MTIs may have some of the surfaces gapped due to breaking the…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
Scaling of GaN high-electron-mobility transistors (HEMTs) usually increases gate leakage current and deteriorates breakdown characteristic, limiting the maximum drain current and output power density. These bottlenecks can be circumvented…
Topological insulators (TIs) are materials that are insulating in the bulk but have zero band gap surface states with linear dispersion and are protected by time reversal symmetry. These unique characteristics could pave the way for many…
We use a self-consistent method to study the current of the single molecular transistor modulated by the transverse gate-bias in the level of the first-principles calculations. The numerical results show that both the polyacene-dithiol…
Ab-initio calculations for the electronic and optical properties of single-layer (SL) tungsten disulfide (WS$_2$) in the presence of substitutional Erbium defects (Er$_{\rm W}$) are presented, where the W atom is replaced by an Er atom.…
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
The quality of high-power impulse magnetron sputtering (HiPIMS) deposited films can often improve through the effective use of metal-ion acceleration, requiring precise measurements of time-of-flight (ToF). These measurements are commonly…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
We investigate the effect of top Al2O3 interlayer thickness on the memory window (MW) of Si channel ferroelectric field-effect transistors (Si-FeFETs) with TiN/Al$_2$O$_3$/Hf$_{0.5}$Zr$_{0.5}$O$_2$/SiO$_x$/Si (MIFIS) gate structure. We find…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
In Refs. [1,2] we have shown how a combination of modern linear-scaling DFT, together with a subsequent use of large, effective tight-binding Hamiltonians, allows to compute multifractal wave functions yielding the critical properties of…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…
In this study, we present an all-optical reflection modulator for 2$\mu$m communication band exploiting a nano-gear-array metasurface and a phase-change-material Ge$_2$Sb$_2$Te$_5$ (GST). The reflectance of the structure can be manipulated…