相关论文: Strong-correlation effects in Born effective charg…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose…
One of the central questions about the iron pnictides concerns the extent to which their electrons are strongly correlated. Here we address this issue through the phenomenology of the charge transport and dynamics, single-electron…
A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…
Electronic correlation is believed to play an important role in exotic phenomena such as insulator-metal transition, colossal magneto resistance and high temperature superconductivity in correlated electron systems. Recently, it has been…
The nature of electron correlations in bilayer graphene has been investigated. An analytic expression for the radial distribution function is derived for an ideal electron gas and the corresponding static structure factor is evaluated. We…
In this study, we present the results of our first-principles calculations of the band structure, density of states and the Born effective charge tensors for the ferroelectric (ground state B1a1) and paraelectric (I4/mmm) phases of bismuth…
The theory of electron-phonon interaction in the presence of strong correlation has been investigated in the present work. Due to the so called spin-charge separation, it is argued that the electron-phonon interaction in the strongly…
Electrical charges generation occurring during contact and friction of insulating materials has been identified for a long time. However the contribution of these electrical charges to the friction behaviour is usually neglected in the…
We propose that one of the best grounds for the materials design from the viewpoint of {\it electron correlation} such as ferromagnetism, superconductivity is the atomically controlled nanostructures and heterointerfaces, as theoretically…
We propose a new approach to study the transition between different topological states, based on the assessment of the vibrational resonances in infrared spectra. We consider the Haldane and Kane-Mele models finding that Born effective…
We study the influence of short range antiferromagnetic correlations between local $f$-electrons on the transport and thermodynamic properties of Kondo insulators, as first proposed by Coqblin et al. for metallic heavy fermions. The…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…
Recent experiments have demonstrated that the performances of organic FETs strongly depend on the dielectric properties of the gate insulator. In particular, it has been shown that the temperature dependence of the mobility evolves from a…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
Electron-electron interactions generally reduce the low temperature resistivity due to the screening of the impurity potential by the electron gas. In the weak-coupling limit, the magnitude of this screening effect is determined by the…