相关论文: NMR chemical shielding for solid-state systems usi…
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augmented-Plane-Wave$+$local-orbital and uncontracted Gaussian…
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
Spin-orbit coupling (SOC) is expected to partly determine the topologically nontrivial electronic structure of heavy half-Heusler ternary compounds. However, to date, attempts to experimentally observe either the strength of SOC or how it…
This work presents the computation of nuclear magnetic shielding and magnetizability tensors for paramagnetic molecules, using a magnetically induced current density framework to account for orbital and spin contributions. We demonstrate…
We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft…
We calculate the carbon nuclear magnetic resonance (NMR) shielding for CO_2 and the hydrogen shieldings for both H_2 and H_2O inside the metal organic framework MOF-74-Mg. Our ab initio calculations are at the density functional theory…
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value…
Semiconductor Rashba nanowires are quasi-one dimensional systems that have large spin-orbit (SO) coupling arising from a broken inversion symmetry due to an external electric field. There exist parametrized multiband models that can…
Nuclear spin optical rotation (NSOR) is a recently developed technique for detection of nuclear magnetic resonance via rotation of light polarization, instead of the usual long-range magnetic fields. NSOR signals depend on hyperfine…
We use $\vec{k}\cdot\vec{p}$ theory to estimate the Rashba spin-orbit coupling (SOC) in large semiconductor nanowires. We specifically investigate GaAs- and InSb-based devices with different gate configurations to control symmetry and…
We present experimental results which demonstrate that nuclear magnetic resonance spectroscopy is capable of efficiently emulating many of the capabilities of quantum computers, including unitary evolution and coherent superpositions, but…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
In natural processes involving weak interactions, a violation of spatial parity conservation should appear. Its effects are expected to be observable in molecules using different spectroscopic methodologies, but due to the tiny magnitude of…
Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is…
We report the observation of tunable spin-orbit coupling (SOC) for ultracold $^{87}$Rb atoms in hyperfine spin-1 states. Different from most earlier experiments where atomic SOC of pseudo-spin-1/2 are synthesized with Raman coupling lasers,…
We present a simple derivation of the nuclear shielding in paramagnetic molecules, extendable to strong spin-orbit coupling cases of relevance to lanthanides and actinides, as well as encompassing contributions from excited multiplets.…
We propose a new approach to the measurement of a single spin state, based on nuclear magnetic resonance (NMR) techniques and inspired by the coherent control over many-body systems envisaged by Quantum Information Processing (QIP). A…
Spin-orbit (SO) coupling -- the interaction between a quantum particle's spin and its momentum -- is ubiquitous in nature, from atoms to solids. In condensed matter systems, SO coupling is crucial for the spin-Hall effect and topological…
We study the possibility to generate a new type of spin-orbit coupling for the center of mass motion of cold atoms, using laser beams that resonantly couple N atomic internal ground states to an extra state. After a general analysis of the…
Thiolate containing mercury(II) complexes of the general formula [Hg(SR)$_n$]$^{2-n}$ have been of great interest since the toxicity of mercury was recognized. $^{199}$Hg nuclear magnetic resonance spectroscopy (NMR) is a powerful tool for…