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The nuclear spin-lattice relaxation rate 1/T_1_ is calculated for magnetic ring clusters by fully diagonalizing their microscopic spin Hamiltonians. Whether the nearest-neighbor exchange interaction J is ferromagnetic or antiferromagnetic,…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
Altermagnets (AMs) - magnetic materials that have spin-split bandstructure with zero net spin polarization can be classified as weak or strong depending upon the strength of altermagnetic term in the Hamiltonian. We theoretically…
We theoretically describe a mechanism of low-field linear magnetoconductivity in helical magnetic metals. Two ingredients for the mechanism in three-dimensional metals are identified to be the spin-orbit coupling and momentum-dependent…
A scheme for computing charge-transfer matrix elements with the linear combination of fragment molecular orbitals and the 'nonempirically tuned range-separated' density functional is presented. It takes account of the self-consistent…
In a study of the ferromagnetic phase of a multilayer digital ferromagnetic semiconductor in the mean-field and effective-mass approximations, we find the exchange interaction to have the dominant energy scale of the problem, effectively…
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…
A theoretical calculation is performed for the ultrafast spin dynamics in nickel using an exact diagonalization method. The present theory mainly focuses on a situation where the intrinsic charge and spin dynamics is probed by the nonlinear…
Two complementary effects modify the GHz magnetization dynamics of nanoscale heterostructures of ferromagnetic and normal materials relative to those of the isolated magnetic constituents: On the one hand, a time-dependent ferromagnetic…
We describe the effects of phase coherence on transport and thermodynamic properties of a disordered conducting network. In analogy with weak-localization correction, we calculate the phase coherence contribution to the magnetic response of…
We develop a detailed microscopic analysis of electron transport in normal diffusive conductors in the presence of proximity induced superconducting correlation. We calculated the linear conductance of the system, the profile of the…
X-ray absorption spectroscopy and X-ray magnetic circular dichroism have long served as indispensable tools for probing the electronic and magnetic properties of transition-metal compounds with elemental selectivity. In recent years, the…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…
We investigate the laser-induced dynamics of electronically driven charge-density-wave order. A comprehensive mean-field analysis of the attractive Hubbard model in the weak-coupling regime reveals ultrafast switching and ultrafast melting…
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…
Sudden ionisation of a relatively large molecule can initiate a correlation-driven process dubbed charge migration, where the electron density distribution is expected to rapidly change. Capturing this few-femtosecond/attosecond charge…
We model the coherent energy transfer of an electronic excitation within covalently linked aromatic homodimers from first-principles, to answer whether the usual models of the bath calculated via detailed electronic structure calculations…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
We excite diatomic oxygen and nitrogen to high rotational states with an optical centrifuge and study their dynamics in external magnetic field. Ion imaging is employed to directly visualize, and follow in time, the rotation plane of…