Related papers: Ab Initio Free Energy Surfaces for Coupled Ion-Ele…
We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the…
The layered cobaltite [Ca$_2$CoO$_3$]$_{0.62}$[CoO$_2$], often expressed as the approximate formula Ca$_3$Co$_4$O$_9$, is a promising candidate for efficient oxide thermoelectrics but an origin of its unusual thermoelectric transport is…
The Mott insulator Ca$_2$RuO$_4$ exhibits a rare insulator-to-metal transition (IMT) induced by DC current. While structural changes associated with this transition have been tracked by neutron diffraction, Raman scattering, and x-ray…
The concept of charge-transfer (CT) transitions in ferrites is based on the cluster approach and takes into account the relevant interactions as the low-symmetry crystal field, spin-orbital, Zeeman, exchange and exchange-relativistic…
We report magnetic properties of the layered itinerant system, Sr$_{1-x}$Ca$_x$Co$_2$P$_2$ in the magnetic field up to 70 T. As for the exchange-enhanced Pauli paramagnetic metal SrCo$_2$P$_2$, the magnetization curve shows two…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Exchange underpins the magnetic properties of quantum matter. In its most basic form, it occurs through the interplay of Pauli's exclusion principle and Coulomb repulsion, being referred to as Coulomb exchange. Pauli's exclusion principle…
We develop an Effective Medium Theory to study the electrical transport properties of disordered graphene. The theory includes non-linear screening and exchange-correlation effects allowing us to consider experimentally relevant strengths…
The motion of electrons under homogeneously applied electric fields in low-dimensional systems with non-zero off-diagonal effective mass (ODEM) is studied. The equation describing the time evolution of a probability coefficient of finding…
We compute by numerical transfer-matrix methods the surface free energy $\tau(T),$ the surface stiffness coefficient $\kappa(T),$ and the single-step free energy $s(T)$ for Ising ferromagnets with $(\infty \times L)$ square-lattice and…
Within the framework of the local electron density functional theory, an ab-initio method is proposed that takes into account the self-interaction energy correction (SIC) for the crystal potential. The principle of dividing the unit cell…
We find that ion creation/destruction dominates the behavior of electrochemical reaction barriers, through grand-canonical electronic structure calculations of proton-deposition on transition metal surfaces. We show that barriers respond to…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
In this paper, wireless power transfer by means of electromagnetic radiation is investigated. Formulas are derived for the efficiency of the power transfer in free space, in the presence of reflecting surfaces, and within enclosed spaces.…
In interatomic Coulombic electron capture, the capture of a free electron at an atomic center is accompanied by the radiationless transfer of the excess energy to a neighboring atom of different species, leading to ionization of the latter.…
We derive equations of motion for the reduced density matrix of a molecular system which undergoes energy transfer dynamics competing with fast internal conversion channels. Environmental degrees of freedom of such a system have no time to…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
We describe a theoretical scheme that allows for transfer of quantum states of atomic collective excitation between two macroscopic atomic ensembles localized in two spatially-separated domains. The conception is based on the occurrence of…