arXiv subjects

Jos E. Boschker

Publications and source records attributed to Jos E. Boschker.

4 recordsLinked to original sources

arXiv2023

Reconciling the theoretical and experimental electronic structure of NbO2

Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and the values for the band gap/band widths in the insulating phase. We present a combined theoretical and experimental study of the band gap and electronic structure of the insulating phase of NbO2. We carry out ab-initio density functional theory plus U calculations, directly determining U and J parameters for both the Nb 4d and O 2p subspaces through the recently introduced minimum-tracking linear response method. We find a fundamental bulk band gap of 0.80 eV for the full DFT+U+J theory. We also perform calculations and measurements for a (100) oriented thin film. Scanning tunnelling spectroscopy measurements show that the surface band gap varies from 0.75 eV to 1.35 eV due to an excess of oxygen in and near the surface region of the film. Slab calculations indicate metallicity localised at the surface region caused by an energy level shift consistent with a reduction in Coulomb repulsion. We demonstrate that this effect in combination with the simple, low cost DFT+U+J method can account for the band widths and p-d gap observed in X-ray photoelectron spectroscopy experiments. Overall, our results indicate the possible presence of a 2D anisotropic metallic layer at the (100) surface of NbO2.

cond-mat.mtrl-sci↗

arXiv2019

Cooperative Effects of Strain and Electron Correlation in Epitaxial VO2 and NbO2

We investigate the electronic structure of the epitaxial VO$_2$ films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a DFT-fit tight-binding model, and we employ the slave-spin method to treat the electron correlation. We find that while stretching the system along the rutile $c$-axis results in a band structure favoring an anisotropic orbital fillings, the electron correlation favors an equal electron filling among $t_{2g}$ orbitals. These two distinct effects cooperatively induce interesting orbital-dependent redistributions of the electron occupations and the spectral weights, which pushes the strained VO$_2$ toward an orbital selective Mott transition (OSMT). The simulated single-particle spectral functions are directly compared to V L-edge resonant X-ray photoemission spectroscopy of epitaxial 10 nm VO$_2$/TiO$_2$ (001) and (100) strain orientations. Excellent agreement is observed between the simulations and experimental data regarding the strain-induced evolution of the lower Hubbard band. Simulations of rutile NbO$_2$ under similar strain conditions as VO$_2$ are performed, and we predict that OSMT will not occur in rutile NbO$_2$. Our results indicates that the electron correlation in VO$_2$ is important and can be modulated even in the rutile phase before the Peierls instability sets in.

cond-mat.str-el↗

arXiv2014

Thickness dependence of dynamic and static magnetic properties of pulsed laser deposited La$_{0.7}$Sr$_{0.3}$MnO$_3$ films on SrTiO$_3$(001)

We present a comprehensive study of the thickness dependence of static and magneto-dynamic magnetic properties of La$_{0.7}$Sr$_{0.3}$MnO$_3$. Epitaxial pulsed laser deposited La$_{0.7}$Sr$_{0.3}$MnO$_3$ / SrTiO$_3$(001) thin films in the range from 3 unit cells (uc) to 40 uc (1.2 - 16 nm) have been investigated through ferromagnetic resonance spectroscopy (FMR) and SQUID magnetometry at variable temperature. Magnetodynamically, three different thickness, $d$, regimes are identified: 20 uc $\lesssim d$ uc where the system is bulk like, a transition region 8 uc $\le d \lesssim 20$ uc where the FMR line width and position depend on thickness and $d=6$ uc which displays significantly altered magnetodynamic properties, while still displaying bulk magnetization. Magnetization and FMR measurements are consistent with a nonmagnetic volume corresponding to $\sim$ 4 uc. We observe a reduction of Curie temperature ($T_C$) with decreasing thickness, which is coherent with a mean field model description. The reduced ordering temperature also accounts for the thickness dependence of the magnetic anisotropy constants and resonance fields. The damping of the system is strongly thickness dependent, and is for thin films dominated by thickness dependent anisotropies, yielding both a strong 2-magnon scattering close to $T_c$ and a low temperature broadening. For the bulk like samples a large part of the broadening can be linked to spread in magnetic anisotropies attributed to crystal imperfections/domain boundaries of the bulk like film.

cond-mat.mtrl-sci↗

arXiv2014

Point contact investigations of film and interface magnetoresistance of La$_{0.7}$Sr$_{0.3}$MnO$_3$ heterostructures on Nb:SrTiO$_{3}$

STM based magnetotransport measurements of epitaxial La$_{0.7}$Sr$_{0.3}$MnO$_3$ 32 nm thick films with and without an internal LaMnO$_3$ layer (0-8 nm thick) grown on Nb doped SrTiO$_3$ are presented. The measurements reveal two types of low field magnetoresistance (LFMR) with a magnitude of $\sim 0.1-1.5\%$. One LFMR contribution is identified as a conventional grain boundary/domain wall scattering through the symmetric I-V characteristics, high dependence on tip placements and insensitivity to introduction of LaMnO$_3$ layers. The other contribution originates from the reverse biased Nb doped SrTiO$_3$ interface and the interface layer of La$_{0.7}$Sr$_{0.3}$MnO$_3$. Both LFMR contributions display a field dependence indicative of a higher coercivity ($\sim$200 Oe) than the bulk film. LaMnO$_3$ layers are found to reduce the rectifying properties of the junctions, and sub micron lateral patterning by electron beam lithography enhances the diodic properties, in accordance with a proposed transport model based on the locality of the injected current.

cond-mat.mes-hall↗