Related papers: Gate-Tunable Exchange Coupling Between Cobalt Clus…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
We study various mechanisms of electron transmission across the corrugations in the graphene sheet. The spin dependence of the electron transmission probability in the rippled graphene is found. The electrons mean free path and transmission…
The manipulation of the electron spin degree of freedom is at the core of the spintronics paradigm, which offers the perspective of reduced power consumption, enabled by the decoupling of information processing from net charge transfer.…
Control of hyperfine interactions is a fundamental requirement for quantum computing architecture schemes based on shallow donors in silicon. However, at present, there is lacking an atomistic approach including critical effects of…
We demonstrate ambipolar graphene field effect transistors individually controlled by local metal side gates. The side gated field effect can have on/off ratio comparable with that of the global back gate, and can be tuned in a large range…
In this paper, we examine the properties of spin-polarized interfaces consisting of single-molecule magnet bis(cyclopentadienyl)cobalt(II) (cobaltocene) and two-dimensional magnetic materials, semiconducting CrI$_3$ and metallic…
We propose encapsulating type-A antiferromagnetic semiconductors between graphene layers to realize a gate-tunable synthetic antiferromagnet with nonrelativistic spin splitting, enabling efficient spintronic transport via graphene. Ab…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Exploiting 2D materials for spintronic applications can potentially realize next-generation devices featuring low-power consumption and quantum operation capability. The magnetic exchange field (MEF) induced by an adjacent magnetic…
A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy…
In this paper, we investigated the effects of periodic external potentials on properties of charge carriers in graphene using both the first-principles method based on density functional theory (DFT) and a theoretical approach based on a…
We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…
We formulate a theory of spin-transfer torques in antiferromagnets, which covers the small to large limits of the exchange coupling energy relative to the kinetic energy of the inter-sublattice electron dynamics. Our theory suggests a…
Metal atoms on graphene, when ionized, can act as a point charge impurity to probe a charge response of graphene with the Dirac cone band structure. To understand the microscopic physics of the metal-atom-induced charge and spin…
We theoretically analyze the possibility to confine electrons in single-layer graphene with the help of metallic gates, via the evaluation of the density of states of such a gate-defined quantum dot in the presence of a ring-shaped metallic…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM)…
Transition metal dichalcogenides (TMDCs), with their two-dimensional structures and sizable bandgaps, are good candidates for barrier materials in tunneling field-effect transistor (TFET) formed from atomic precision vertical stacks of…
Strong spin-orbit interaction (SOI) in graphene grown on tungsten disulfide (WS2) has been recently observed, leading to energy gap opening by SOI. Energy gap in graphene may also be induced by sublattice symmetry breaking (SSB) where…