Related papers: Ab initio calculation of Effective Work Functions …
We develop a numerical scheme for the calculation of tunneling current $I$ and differential conductance $\mathsf{d}I/\mathsf{d}V$ of metal and CO-terminated STM tips on the topological insulators $\mathrm{Bi}_2\mathrm{Se}_3$,…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into…
Thin-film transistors (TFTs) represent a wide-spread tool to determine the charge-carrier mobility of materials. Mobilities and further transistor parameters like contact resistances are commonly extracted from the electrical…
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
This paper presents an analysis of GaN high-electron-mobility transistors (HEMTs) using both TCAD simulation and experimental characterization. The energy band structure was studied using Nextnano simulation software to observe…
We fabricated ambipolar field-effect transistors (FETs) from multi-layered triclinic ReSe2, mechanically exfoliated onto a SiO2 layer grown on p-doped Si. In contrast to previous reports on thin layers (~2 to 3 layers), we extract…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
In this paper we have developed a two dimensional (2D) analytical model for surface potential and drain current for a long channel Dual Material Gate (DMG) Silicon-on-Insulator (SOI) Tunneling Field Effect Transistor (TFET). This model…
An InAlN/GaN HEMT device was studied using extensive temperature dependent DC IV measurements and CV measurements. Barrier traps in the InAlN layer were characterized using transient analysis. Forward gate current was modelled using…
We propose a steep-slope MoS2-nanoribbon field-effect transistor that exploits a narrow-energy conduction band to intrinsically filter out the thermionic tail of the electron energy distribution. We study the device operation principle and…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
Atomically thin layers of van der Waals (vdW) crystals offer an ideal material platform to realize tunnel field effect transistors (TFETs) that exploit the tunneling of charge carriers across the forbidden gap of a vdW heterojunction. This…
The formation of conducting channels of Ti${}_4$O${}_7$ inside TiO${}_2$-based memristors is believed to be the origin for the change in electric resistivity of these devices. While the properties of the bulk materials are reasonably known,…