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

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

The valley splitting of 2D electrons in doubly-gated silicon-on-insulator quantum wells is studied by low temperature transport measurements under magnetic fields. At the buried thermal-oxide SiO$_{2}$ interface, the valley splitting…

We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…

We have demonstrated few-electron quantum dots in Si/SiGe and InGaAs, with occupation number controllable from N = 0. These display a high degree of spatial symmetry and identifiable shell structure. Magnetospectroscopy measurements show…

Research on Si quantum dot spin qubits is motivated by the long spin coherence times measured in Si, yet the orbital spectrum of Si dots is increased as a result of the valley degree of freedom. The valley degeneracy may be lifted by the…

The electrical characterisation of classical and quantum devices is a critical step in the development cycle of heterogeneous material stacks for semiconductor spin qubits. In the case of silicon, properties such as disorder and energy…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

The lifting of the two-fold degeneracy of the conduction valleys in a strained silicon quantum well is critical for spin quantum computing. Here, we obtain an accurate measurement of the splitting of the valley states in the low-field…

In silicon spin qubits, the valley splitting must be tuned far away from the qubit Zeeman splitting to prevent fast qubit relaxation. In this work, we study in detail how the valley splitting depends on the electric and magnetic fields as…

Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…

In the research of topological phases of matter, valley pseudospins have been introduced into photonic systems. Here, we construct a split-ring photonic crystal (SPC) in which the spilt rings are distributed according to the Kagome model.…

We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

Silicon metal-oxide-semiconductor field effect transistors (MOSFETs) fabricated on a SIMOX (001) substrate, which is a kind of silicon on insulator (SOI) substrate, that is annealed at high temperature for a long time are known to exhibit…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

To date, a number of valley materials have been discovered with the spin-valley or valley-layer couplings. It is highly desirable to realize the interplay of more electronic degrees of freedom in a valley material. Based on the…