Related papers: Valley Splittings in Si/SiGe Heterostructures from…

The 2-D electron system (2DES) in Si metal-oxide field-effect transistors (MOSFETS) consists of two distinct electron fluids interacting with each other. We calculate the total energy as a function of the density $n$, and the spin…

A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…

To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…

The vibrational spectra of CdSe/CdS superlattices (SLs) with different layer thicknesses are calculated from first principles within the density functional theory. It is shown that, along with folded acoustic and confined optical modes, a…

Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…

Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…

Understanding the $g$-factor physics of Si/SiGe quantum dots is crucial for realizing high-quality spin qubits. While previous work has explained some aspects of $g$-factor physics in idealized geometries, the results do not extend to…

We determine the $d+1$ dimensional topological field theory, which encodes the higher-form symmetries and their 't Hooft anomalies for $d$-dimensional QFTs obtained by compactifying M-theory on a non-compact space $X$. The resulting theory,…

The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…

Exchange coupling is a key ingredient for spin-based quantum technologies since it can be used to entangle spin qubits and create logical spin qubits. However, the influence of the electronic valley degree of freedom in silicon on exchange…

The $(D+1)$-dimensional symmetry topological field theory (SymTFT$_{D+1}$) of a $D$-dimensional absolute quantum field theory (QFT$_D$) provides a topological characterization of symmetry data. In this framework, the SymTFT comes equipped…

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…

A valley degree of freedom (DOF) in transition metal dichalcogenides with broken inversion symmetry can be controlled through spin and orbital DOFs owing to their valley-contrasting characters. Another important aspect of the spin and…

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

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…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

We report electronic transport measurements through a silicon hybrid double quantum dot consisting of a donor and a quantum dot. Transport spectra show resonant tunneling peaks involving different valley states, which illustrate the valley…

The electronic structure for a strained Si/SiGe quantum well grown on a tilted substrate with periodic steps is calculated using a parameterized tight-binding method. For a zero tilt angle the energy difference between the two lowest minima…

Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…