相关论文: Formal Valence, $d$ Occupation, and Charge-Order T…
Transition metal oxides are a rich group of materials with very interesting physical properties that arise from the interplay of the charge, spin, orbital, and lattice degrees of freedom. One interesting consequence of this, encountered in…
Charge ordering with structural distortion in quasi-two-dimensional organic conductors \theta-(ET)2RbZn(SCN)4 (ET=BEDT-TTF) and \alpha-(ET)2I3 is investigated theoretically. By using the Hartree-Fock approximation for an extended Hubbard…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…
Using phenomenological Landau free energy, we systematically analyze influence of so-called umklapp contributions on the phase diagram of a solid hosting a commensurate charge-density wave phase. The umklapp terms may change the transition…
The nitrogen-vacancy (NV) centre in diamond is emerging as a promising platform for solid-state quantum information processing and nanoscale metrology. Of interest in these applications is the manipulation of the NV charge, which can be…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We study the time evolution of occupation numbers for interacting Fermi-particles in the situation when exact compound states are "chaotic". This situation is generic for highly excited many-particles states in heavy nuclei, complex atoms,…
We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…
Long range orbital order has been investigated in Fe$_{1-x}$Mn$_x$V$_2$O$_4$ as a function of doping (x) using first principles density functional theory calculations including the effects of Coulomb correlation and spin-orbit interaction…
This paper presents the bond valence calculation for several perovskite systems and describes the evidences for a valence charge transfer process in these compounds. The reviewing of the crystal structures of La1-xPbxMnO3 (x=0.1-0.5),…
In this work, we use three different numerical techniques to study the charge transport properties of a system in the two-level SU(2) (2LSU2) regime, obtained from an SU(4) model Hamiltonian by introducing orbital mixing of the degenerate…
This letter addresses basic questions concerning ferroelectric order in positionally disordered dipolar materials. Three models distinguished by dipole vectors which have one, two or three components are studied by computer simulation.…
In real transition-metal oxides, the so-called GdFeO3 octahedral tilt is long known to be a relevant control parameter influencing the range of orbital and magnetic ordered states found across families of cubic perovskite families. Their…
Charge exchange is an atomic process that primarily occurs at interfaces between the neutral and ionized gas. The study of the process has been carried out on three levels: the theoretical calculation of the cross sections, the laboratory…
Possibility of structured mixed phases at first order phase transitions is examined with taking into account of charge screening and surface effects. Hadron-quark phase transition in dense neutron star interior is considered, as concrete…
Over recent years, a lot of progress has been achieved in understanding of the relationship between localization and transport of energy in essentially nonlinear oscillatory systems. In this paper we are going to demonstrate that the…
We suggest that the phase transition observed in NaV_2O_5 at T_c = 34K is not a spin-Peierls transition, but a charge ordering transition, related to the formal presence in this system of equal number of V^4+ and V^4- ions. Below T_c, V^4+…
Recent state-of-the-art crystallographic investigations of transition metal spinel compounds have revealed that the d- orbital charge carriers undergo ordering transitions with the formation of local "molecular bonding" units such as dimers…
We have succeeded in preparing A-site ordered- and disordered-Y1/4Sr3/4CoO3-d with various oxygen deficiencies delta, and have made comparative study of their structural and physical properties. In the A-site ordered structure, oxygen…
The metal-insulator transition of the Magneli phase Ti4O7 is studied by means of augmented spherical wave (ASW) electronic structure calculations as based on density functional theory and the local density approximation. The results show…