相关论文: First principles study of rare-earth oxides

The electronic structures of R2Fe3Si5 (where R = Lu, Tm, Er, Tb, Yb) intermetallics have been calculated from first principles in local-spin density (LSDA) and LSDA + U approaches. The majority of rare-earth iron silicides, except for the…

By systematic first-principles calculations, we study the electronic structure and magnetic property of SrCrO$_3$. Our results suggest that SrCrO$_3$ is a weakly correlated antiferromagnetic (AF) metal, a very rare situation in…

Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…

Thin film synthesis methods developed over the past decades have unlocked emergent interface properties ranging from conductivity to ferroelectricity. However, our attempts to exercise precise control over interfaces are constrained by a…

Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses a significant challenge due to the vast number of…

The Mott-insulating rare-earth titanates (RTiO$_3$, R being a rare-earth ion) are an important class of materials that encompasses interesting spin-orbital phases as well as ferromagnet-antiferromagnet and insulator-metal transitions. The…

Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…

The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and non-stoichiometric nickelates. From total energy considerations it emerges that, in their…

We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…

We have performed calculations of the electronic structure of LaCoO3 from first principles, assuming the atomistic construction of matter and the electrostatic origin of the crystal-field splitting. In our atomic-like approach QUASST the d…

The ground state electronic structure and magnetic behaviors of curium dioxide (CmO$_{2}$) are controversial. In general, the formal valence of Cm ions in CmO$_{2}$ should be tetravalent. It implies a $5f^{6.0}$ electronic configuration and…

We use first-principles density functional theory (DFT) calculations to investigate the ground state structures of both BaCeO_{3} (BC) and Pd-doped BC (BCP). The relaxed structures match closely with recent experimental scattering studies,…

We consider the role played by the 4f states in the rare-earth oxyarsenides REOFeAs (RE=Ce,Pr,Nd) and the oxyphosphate CeOFeP, using a first-principles technique that combines the local density approximation and dynamical mean-field theory…

The nature and value of the order parameters (OPs) in the superconducting Fe-based oxypnictides REFeAsO_(1-x)F_x (RE = rare earth) are a matter of intense debate, also connected to the pairing mechanism which is probably unconventional.…

The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT).…

A promising route to tailoring the electronic properties of quantum materials and devices rests on the idea of orbital engineering in multilayered oxide heterostructures. Here we show that the interplay of interlayer charge imbalance and…

SrTiO$_3$ (STO) is the substrate of choice to grow oxide thin-films and oxide heterojunctions, which can form quasi-two-dimensional electronic phases that exhibit a wealth of phenomena, and, thus, a workhorse in the emerging field of…

Using local density approximation (LDA) calculations we predict GdFeO$_3$-like rotation of TiO$_6$ octahedra at the $n$-type interface between LaAlO$_3$ and SrTiO$_3$. The narrowing of the Ti $d$ bandwidth which results means that for very…

The interplay of spin-orbit interactions and electronic correlations dominates the physical properties of pyrochlore iridates, R2Ir2O7 (R = Y, rare earth element), which are typically magnetic insulators. We report an…

Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…