相关论文: Spin-Crossover From a Well-Behaved, Low-Cost meta-…

Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…

Photo-induced switching from the low-spin state to the high-spin state is studied in a model of spin-crossover materials, in which long-range interactions are induced by elastic distortions due to different molecular sizes the two spin…

We theoretically study the crossover between spin Hall effect and spin swapping, a recently predicted phenomenon that consists in the interchange between the current flow and its spin polarization directions [Lifshits and Dyakonov, Phys.…

The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…

In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…

Through the introduction of a new electron spin transport mechanism, a 2D donor electron spin quantum computer architecture is proposed. This design addresses major technical issues in the original Kane design, including spatial…

The spin-crossover in organometallic molecules constitutes one of the most promising routes towards the realization of molecular spintronic devices. In this article, we explore the hybridization-induced spin-crossover in metal-organic…

Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and…

We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…

Spin-crossover compounds, which are characterized by magnetic ions showing low-spin and high-spin states at thermally accessible energies, are ubiquitous in nature. We here focus on the effect of an exchange interaction on the collective…

In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…

The concept of swapping the two most important spin interactions -- exchange and spin-orbit coupling -- is proposed based on two-dimensional multilayer van der Waals heterostructures. Specifically, we show by performing realistic ab initio…

Substitutional donor atoms in silicon are promising qubits for quantum computation with extremely long relaxation and dephasing times demonstrated. One of the critical challenges of scaling these systems is determining inter-donor distances…

Efforts to achieve efficient injection of spin-polarized electrons into a semiconductor, a key prerequisite for developing electronics that exploit the electron's spin degree of freedom, have so far met with limited success. Here we report…

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…

Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…

In electronics, information has been traditionally stored, processed and communicated using an electron's charge. This paradigm is increasingly turning out to be energy-inefficient, because movement of charge within an…

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…

Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…