Related papers: Ab-initio Low-Energy Model of Transition-Metal-Oxi…
We formulate a method of deriving effective low-energy Hamiltonian for nonperiodic systems such as interfaces for strongly correlated electron systems by extending conventional multi-scale $\textit{ab initio}$ scheme for correlated…
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within the envelope function method to calculate the subband…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
We investigated \LAO\ - \STO\ heterointerfaces grown either in oxygen rich or poor atmosphere by soft x-ray spectroscopy. Resonant photoemission across the Ti L$_{2,3}$ absorption edge of the valence band and Ti 2p core level spectroscopy…
We have analyzed the ab-initio local density approximation band structure calculations for the family of perovskite oxides, La$M$O$_3$ with $M$=Ti-Ni within a parametrized nearest neighbor tight-binding model and extracted various…
We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band…
We present calculated electron excitation spectra for the LaMO_3 series (M=Cr-Ni) obtained within ab-initio band structure calculations for the real geometric and magnetic structures. The calculated results show good agreement with the…
We derive $ab$ $initio$ low-energy effective Hamiltonians (LEH) for high-temperature superconducting (SC) copper oxides Bi$_2$Sr$_2$CuO$_6$ (Bi2201, $N_{\ell}=1$, $T_c^{\rm exp} \sim 10$ K), Bi$_2$Sr$_2$CaCu$_2$O$_8$ (Bi2212, $N_{\ell}=2$,…
The two-dimensional electron gas (2DEG) found in KTaO3-based interfaces has garnered attention due to its remarkable electronic properties. In this study, we investigated the conducting system embedded at the Si3N4/Al//KTO(110)…
Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated…
We present a first-principles study of the electronic structures and properties of ideal (atomically sharp) LaAlO3/SrTiO3 (001) heterointerfaces and their variants such as a new class of quantum well systems. We demonstrate the…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
At the interface between complex insulating oxides, novel phases with interesting properties may occur, such as the metallic state reported in the LaAlO3/SrTiO3 system. While this state has been predicted and reported to be confined at the…
The two-carrier transport model as proposed for the two-dimensional electron gas formed at the interfaces of oxide heterostructures is investigated by means of a combined perturbation of near ultra-violet radiation and electrostatic field,…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
2D electron gases (2DEGs) formed at oxide interfaces provide a rich testbed for fundamental physics and device applications. While the discussion of the physical origins of this phenomenon continues, the recent discovery of oxide 2DEGs at…
The band structure of Ca_3PbO, which possesses a three-dimensional massive Dirac electron at the Fermi energy, is investigated in detail. Analysis of the orbital weight distributions on the bands obtained in the first-principles calculation…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
At the (001) interface between the two band-insulators LaAlO3 and SrTiO3, a high-mobility electron gas may appear, which has been the object of numerous works over the last four years. Its origin is a subject of debate between the interface…
Conventional two-dimensional electron gases are realized by engineering the interfaces between semiconducting compounds. In 2004, Ohtomo and Hwang discovered that an electron gas can be also realized at the interface between large gap…