Related papers: Quasiparticle interference on cubic perovskite oxi…
The electronic and magnetic properties in ABO3 perovskite oxides are extremely sensitive to lattice structure but also the dimensionality, such as the thickness in thin film form. Here, we report the thickness-dependent electro-magnetic…
The rich phase diagram of bulk Pr$_{1-x}$Ca$_{x}$MnO$_3$ resulting in a high tunability of physical properties gave rise to various studies related to fundamental research as well as prospective applications of the material. Importantly, as…
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…
Most recently, orbital-selective quantum well states of $d$ electrons have been experimentally observed in SrVO$_3$ ultrathin films [K. Yoshimatsu et. al., Science 333, 319 (2011)] and SrTiO$_3$ surfaces [A. F. Santander-Syro et. al.,…
Complex oxide perovskites have been widely studied for their diverse functional properties. When dimensionally reduced to epitaxial thin films and heterostructures these properties are frequently tunable, and the symmetry-breaking inherent…
Unlike charge and spin, the orbital degree of freedom of electrons in transition metal oxides is difficult to detect. We present the theoretical study of a new detection method in metallic orbitally active systems by analyzing the…
Quasiparticle interference (QPI) obtained from scanning tunneling microscopy (STM) is a powerful method to help extract the pairing symmetry of unconventional superconductors. We examine the general properties of QPI on surfaces of…
We formulate and study a spin-orbital model for a family of cubic double perovskites with $d^1$ ions occupying a frustrated fcc sublattice. A variational approach and a complimentary analytical analysis reveal a rich variety of phases…
Elemental defects in transition metal oxides is an important and intriguing subject that result in modifications in variety of physical properties including atomic and electronic structure, optical and magnetic properties. Understanding the…
The 5$d$ series semimetallic Dirac nodal-line perovskite SrIrO$_3$ presents a promising system to study the interplay between spin-orbit coupling and electron-electron interactions in the epitaxial thin film geometry. The competition…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
To achieve high quality epitaxial thin films and heterostructures of transition metal oxides with atomically controlled interfaces, one critical requirement is the use of atomically flat single terminated oxide substrates since the atomic…
Structural study of orbital-ordered manganite thin films has been conducted using synchrotron radiation, and a ground state electronic phase diagram is made. The lattice parameters of four manganite thin films, Nd0.5Sr0.5MnO3 (NSMO) or…
Manipulation of octahedral distortion at atomic length scale is an effective means to tune the physical ground states of functional oxides. Previous work demonstrates that epitaxial strain and film thickness are variable parameters to…
Raman spectroscopy is a widely used experimental technique to study the vibrational properties of solids. Atomic scale simulations can be used to predict such spectra, but trustworthy studies at finite temperatures are challenging, mainly…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
Perovskites with the generic composition ABO$_3$ exhibit an enormous variety of quantum states such as magnetism, orbital order, ferroelectricity and superconductivity. Their flexible and comparatively simple structure allows for facile…
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide phase. We find that the…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
By performing first-principles calculations on four capacitor structures based on BaTiO3 and PbTiO3, we determine the intrinsic interfacial effects that are responsible for the destabilization of the polar state in thin-film ferroelectric…