Related papers: Electronic states and magnetic structure at the Co…
The interplay between electron-electron interactions and structural ordering can yield exceptionally rich correlated electronic phases. We have used scanning tunneling microscopy to investigate bulk 1T-TaSe2 and have uncovered surprisingly…
The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA…
Within the simplest model of metals, namely a gas of electrons with Coulomb interactions, in the presence of a uniform background of positive charge to enforce electric neutrality of the system, we have derived a mechanism, by which the…
In this contribution we derive and discuss energy levels of the strongly-correlated d2 configuration of the V3+ ion (LaVO3) and of d4 configuration of the Mn3+ ion (LaMnO3) in the octahedral surroundings in the presence of the spin-orbit…
Motivated by the unveiled complexity of nonmagnetic insulating behavior in pentavalent post-perovskite NaIrO$_3$, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
The ground state of Sn/Si(111) and Sn/Ge(111) surface $\alpha$-phases is reexamined theoretically, based on $ab-initio$ calculations where correlations are approximately included through the orbital dependence of the Coulomb interaction (in…
We report a theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…
The magnetic ground-state of copper metaborate is investigated by means of elastic neutron scattering.The magnetic structure of CuB2O4 is incommensurate with respect to the chemical lattice at T=1.8K and undergoes a continuous phase…
We uncover four new spin-charge ordered ground states in the strong coupling limit of the Kondo lattice model on triangular geometry. Two of the states at one-third electronic filling ($n=1/3$) consist of decorated ferromagnetic chains…
Using DFT+DMFT we study the normal-state electronic structure and magnetic correlations of the recently discovered alternating single-layer bilayer Raddlesden-Popper nickelate La$_5$Ni$_3$O$_{11}$ (1212-LNO). Our results exhibit qualitative…
In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…
We report results of joint experimental and theoretical studies on magnetoelectric (ME) compounds Co4Nb2O9 and Co4Ta2O9. On the experimental side, we present results of the magnetization and dielectric permittivity measurements in the…
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representative of technological CO oxidation (~1 atm, 300-600 K) we…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
Double perovskite-based magnets wherein frustration and competition between emergent degrees of freedom are at play can lead to novel electronic and magnetic phenomena. Herein, we report the electronic structure and magnetic properties of…
Hydroxylation of the rutile TiO$_2$ (110) surface has attracted much attention as the excess unpaired electrons introduced by hydroxyls play a critical role in surface chemistry and photocatalysis process of this material. In this work,…
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)…
We investigate the electronic structure at the surface of the correlated oxide Ca$_3$Ru$_2$O$_7$, a low-symmetry ruthenate oxide which hosts an unconventional polar-metal phase. From a combination of angle-resolved photoemission…
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the…