相关论文: First principles study of rare-earth oxides
We describe a variational theory of multi-band two-dimensional electron gases that captures the interplay between electrostatic confining potentials, orbital-dependent interlayer electronic hopping and electron-electron interactions, and…
The rise of high-entropy oxides as a major functional materials design principle in recent years has prompted us to investigate how compositional disorder affects long-range magnetic ordering in double perovskite oxides. Since ferromagnetic…
In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…
We used density-functional-theory simulations to examine the structural and electronic properties of the $\Sigma 180{\deg}(100)[001] $ grain boundary in monoclinic ZrO$_2$, which is a very low-energy (0.06Jm$^{-2}$) twin boundary present in…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
The recent discovery of orientation-dependent superconductivity in KTaO3-based interfaces has attracted considerable interest, while the underlying origin remains an open question. Here we report a different approach to tune the interfacial…
Synthesis and crystal structures are described for the compounds Ln2(Ti2-xLnx)O7-x/2, where Ln = Tb, Dy, Ho, Er, Tm, Yb, Lu, and x ranges from 0 to 0.67. Rietveld refinements on X-ray powder diffraction data indicate that in Tb and Dy…
The search for new quantum phases, especially in frustrated magnets, is central to modern condensed matter physics. One of the most promising places to look is in rare-earth pyrochlore magnets with highly-anisotropic exchange interactions,…
The rare earth magnetic order in pure and doped Er$_{(1-x)}$Ho$_{x}$Ni$_2$B$_2$C (x~=~0,~0.25,~0.50,~0.75,~1) single crystal samples was investigated using magnetization and neutron diffraction measurements. Superconducting quaternary…
The surprising inversion of the orbital- and magnetic-order transition temperatures in the RVO3 series with increasing the rare-earth radius makes the series unique among orbitally-ordered materials. Here, augmenting dynamical mean-field…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
The perovskite nickelates RNiO$_3$ (R: rare-earth) have been studied as potential multiferroic compounds. A certain degree of charge disproportionation in the Ni ions has been confirmed by high resolution synchrotron power diffraction:…
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…
We employ reactive molecular-beam epitaxy to synthesize the metastable perovskite SrIrO$_{3}$ and utilize {\it in situ} angle-resolved photoemission to reveal its electronic structure as an exotic narrow-band semimetal. We discover…
Contrary to the well known spin qubits, rare-earth qubits are characterized by a strong influence of crystal field due to large spin-orbit coupling. At low temperature and in the presence of resonance microwaves, it is the magnetic moment…
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
We have calculated from first-principles the octupolar interactions of the Ni2+ ion in NiO, which gives the theoretical basis for the ionic description of properties of NiO with fully localized strongly-correlated eight d electrons. A…
We studied the electronic structure of rare-earth ditelluride (ReTe_2 : Re = La, Pr, Sm, and Gd) using photoemission spectroscopy. From the x-ray photoelectron spectroscopy (XPS) study of the 3d core levels of rare-earth elements, we found…