arXiv subjects

Karsten Held

Publications and source records attributed to Karsten Held.

135 records · Page 8Linked to original sources

arXiv2012

Microscopic understanding of the orbital splitting and its tuning at oxide interfaces

By means of a Wannier projection within the framework of density functional theory, we are able to identify the modified c-axis hopping and the energy mismatch between the cation bands as the main source of the $t_{2g}$ splitting around the $Γ$ point for oxide heterostructures, excluding previously proposed mechanisms such as Jahn-Teller distortions or electric field asymmetries. Interfacing LaAlO$_3$, LaVO$_3$, SrVO$_3$ and SrNbO$_3$ with SrTiO$_3$ we show how to tune this orbital splitting, designing heterostructures with more $d_{xy}$ electrons at the interface. Such an "orbital engineering" is the key for controlling the physical properties at the interface of oxide heterostructures.

cond-mat.str-el↗

arXiv2012

Effective Onsite Interaction for Dynamical Mean-Field Theory

A scheme to incorporate non-local polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for the DMFT are systematically investigated. Applying it to the two-dimensional Hubbard model, we find that non-local polarizations induce a non-trivial filling-dependent anti-screening effect for the effective interaction. The present scheme combined with density functional theory offers an ab initio way to derive effective onsite interactions for the impurity problem in DMFT. We apply it to SrVO3 and find that the anti-screening competes with the screening caused by the off-site interaction.

cond-mat.str-el↗

arXiv2011

Cluster-size dependence in cellular dynamical mean-field theory

We examine the cluster-size dependence of the cellular dynamical mean-field theory (CDMFT) applied to the two-dimensional Hubbard model. Employing the continuous-time quantum Monte Carlo method as the solver for the effective cluster model, we obtain CDMFT solutions for 4-, 8-, 12-, and 16-site clusters at a low temperature. Comparing various periodization schemes, which are used to construct the infinite-lattice quantities from the cluster results, we find that the cumulant periodization yields the fastest convergence for the hole-doped Mott insulator where the most severe size dependence is expected. We also find that the convergence is much faster around (0,0) and (pi/2,pi/2) than around (pi,0) and (pi,pi). The cumulant-periodized self-energy seems to be close to its thermodynamic limit already for a 16-site cluster in the range of parameters studied. The 4-site results remarkably agree well with the 16-site results, indicating that the previous studies based on the 4-site cluster capture the essence of the physics of doped Mott insulators.

cond-mat.str-el↗

arXiv2011

Effects of electronic correlations and disorder on the thermopower of NaxCoO2

For the thermoelectric properties of NaxCoO2, we analyze the effect of local Coulomb interaction and (disordered) potential differences for Co-sites with adjacent Na-ion or vacancy. The disorder potential alone increases the resistivity and reduces the thermopower, while the Coulomb interaction alone leads only to minor changes compared to the one-particle picture of the local density approximation. Only combined, these two terms give rise to a substantial increase of the thermopower: the number of (quasi-)electrons around the Fermi level is much more suppressed than that of the (quasi-)holes. Hence, there is a particle-hole imbalance acting in the same direction as a similar imbalance for the group velocities. Together, this interplay results in a large positive thermopower. Introducing a thermoelectric spectral density, we located the energies and momenta regions most relevant for the thermopower and changes thereof.

cond-mat.str-el↗

arXiv2010

Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is made available and results are discussed for SrVO$_3$, Sr$_2$IrO$_4$ (including spin-orbit coupling), LaFeAsO, and FeSb$_2$.

cond-mat.mtrl-sci↗

arXiv2010

Dynamical vertex approximation for nanoscopic systems

With an increasing complexity of nanoscopic systems and the modeling thereof, new theoretical tools are needed for a reliable calculation of complex systems with strong electronic correlations. To this end, we propose a new approach based on the recently introduced dynamical vertex approximation. We demonstrate its reliability already on the one-particle vertex (i.e., dynamical mean field theory) level by comparison with the exact solution. Modeling a quantum point contact with 110 atoms, we show that the contact becomes insulating already before entering the tunneling regime due to a local Mott-Hubbard transition occurring on the atoms which form the point contact.

cond-mat.str-el↗

arXiv2009

Markov Random Field Segmentation of Brain MR Images

We describe a fully-automatic 3D-segmentation technique for brain MR images. Using Markov random fields the segmentation algorithm captures three important MR features, i.e. non-parametric distributions of tissue intensities, neighborhood correlations and signal inhomogeneities. Detailed simulations and real MR images demonstrate the performance of the segmentation algorithm. The impact of noise, inhomogeneity, smoothing and structure thickness is analyzed quantitatively. Even single echo MR images are well classified into gray matter, white matter, cerebrospinal fluid, scalp-bone and background. A simulated annealing and an iterated conditional modes implementation are presented. Keywords: Magnetic Resonance Imaging, Segmentation, Markov Random Fields

cs.CV↗

arXiv2007

Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries

We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational symmetries. This enables us to treat the Hund's (spin-flip and pair-hopping) terms, which is difficult in the conventional QMC method. To demonstrate this, we first apply the algorithm to study ferromagnetism in the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). The result reveals that the preservation of the SU(2) symmetry in Hund's exchange is important, where the Curie temperature is grossly overestimated when the symmetry is degraded, as is often done, to Ising (Z$_2$). We then calculate the $t_{2g}$ spectral functions of Sr$_2$RuO$_4$ by a three-band DMFT calculation with tight-binding parameters taken from the local density approximation with proper rotational symmetry.

cond-mat.str-el↗

arXiv2001

Calculation of dephasing times in closed quantum dots

Dephasing of one-particle states in closed quantum dots is analyzed within the framework of random matrix theory and Master equation. Combination of this analysis with recent experiments on the magnetoconductance allows for the first time to evaluate the dephasing times of closed quantum dots. These dephasing times turn out to depend on the mean level spacing and to be significantly enhanced as compared with the case of open dots. Moreover, the experimental data available are consistent with the prediction that the dephasing of one-particle states in finite closed systems disappears at low enough energies and temperatures.

cond-mat.mes-hall↗