arXiv subjects

T. C. Schulthess

Publications and source records attributed to T. C. Schulthess.

17 recordsLinked to original sources

arXiv2017

d-wave superconductivity in the presence of a near neighbor Coulomb repulsion

Dynamic cluster quantum Monte Carlo calculations for a doped two-dimensional extended Hubbard model are used to study the stability and dynamics of $d$-wave pairing when a near neighbor Coulomb repulsion $V$ is present in addition to the on-site Coulomb repulsion $U$. We find that $d$-wave pairing and the superconducting transition temperature $T_c$ are only weakly suppressed as long as $V$ does not exceed $U/2$. This stability is traced to the strongly retarded nature of pairing that allows the $d$-wave pairs to minimize the repulsive effect of $V$. When $V$ approaches $U/2$, large momentum charge fluctuations are found to become important and to give rise to a more rapid suppression of $d$-wave pairing and $T_c$ than for smaller $V$.

cond-mat.str-el↗

arXiv2015

A Bespoke Single-Band Hubbard Model Material

The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably successful at addressing a range of correlation effects in solids, but beyond one dimension its solution is intractable. Much current research aims, therefore, at finding appropriate approximations to the Hubbard model phase diagram. Here we take the new approach of using ab initio electronic structure methods to design a material whose Hamiltonian is that of the single-band Hubbard model. Solution of the Hubbard model will then be available through measurement of the material's properties. After identifying an appropriate crystal class and several appropriate chemistries, we use density functional theory and dynamical mean-field theory to screen for the desired electronic band structure and metal-insulator transition. We then explore the most promising candidates for structural stability and suitability for doping and propose specific materials for subsequent synthesis. Finally, we identify a regime -- that should manifest in our bespoke material -- in which the single-band Hubbard model on a triangular lattice exhibits exotic d-wave superconductivity.

cond-mat.str-el↗

arXiv2010

Dynamic cluster quantum Monte Carlo simulations of a two-dimensional Hubbard model with stripe-like charge density wave modulations: Interplay between inhomogeneity and superconductivity

Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1/8 doped two-dimensional Hubbard model with imposed uni-directional stripe-like charge density wave modulation. We find a significant increase of the pairing correlations and critical temperature relative to the homogeneous system when the modulation length-scale is sufficiently large. With a separable form of the irreducible particle-particle vertex, we show that optimized superconductivity is obtained for moderate modulation strength due to a delicate balance between the modulation enhanced pairing interaction, and a concomitant suppression of the bare particle-particle excitations by a modulation reduction of the quasi-particle weight.

cond-mat.supr-con↗

arXiv2009

Long-term Dynamics of the Electron-nuclear Spin System of a Semiconductor Quantum Dot

A quasi-classical theoretical description of polarization and relaxation of nuclear spins in a quantum dot with one resident electron is developed for arbitrary mechanisms of electron spin polarization. The dependence of the electron-nuclear spin dynamics on the correlation time $τ_c$ of electron spin precession, with frequency $Ω$, in the nuclear hyperfine field is analyzed. It is demonstrated that the highest nuclear polarization is achieved for a correlation time close to the period of electron spin precession in the nuclear field. For these and larger correlation times, the indirect hyperfine field, which acts on nuclear spins, also reaches a maximum. This maximum is of the order of the dipole-dipole magnetic field that nuclei create on each other. This value is non-zero even if the average electron polarization vanishes. It is shown that the transition from short correlation time to $Ωτ_c>1$ does not affect the general structure of the equation for nuclear spin temperature and nuclear polarization in the Knight field, but changes the values of parameters, which now become functions of $Ωτ_c$. For correlation times larger than the precession time of nuclei in the electron hyperfine field, it is found that three thermodynamic potentials ($χ$, $\bmξ$, $ς$) characterize the polarized electron-nuclear spin system. The values of these potentials are calculated assuming a sharp transition from short to long correlation times, and the relaxation mechanisms of these potentials are discussed. The relaxation of the nuclear spin potential is simulated numerically showing that high nuclear polarization decreases relaxation rate.

cond-mat.str-el↗

arXiv2008

Combined density-functional and dynamical cluster quantum Monte Carlo calculations for three-band Hubbard models for hole-doped cuprate superconductors

Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped cuprate superconductors with experimentally very different Tcmax is investigated. The parameters of two different three-band Hubbard models are obtained using the LDA and the downfolding Nth-order muffin-tin orbital technique with N=0 and 1 respectively. QMC calculations on 4-site clusters show that the d-wave transition temperature Tc depends sensitively on the parameters. While the N=1 MTO basis set which reproduces all three $pdσ$ bands leads to a d-wave transition, the N=0 set which merely reproduces the LDA Fermi surface and velocities does not.

cond-mat.supr-con↗

arXiv2007

Monte Carlo simulations of ${\rm Rb_2MnF_4}$, a classical Heisenberg antiferromagnet in two-dimensions with dipolar interaction

We study the phase diagram of a quasi-two dimensional magnetic system ${\rm Rb_2MnF_4}$ with Monte Carlo simulations of a classical Heisenberg spin Hamiltonian which includes the dipolar interactions between ${\rm Mn}^{2+}$ spins. Our simulations reveal an Ising-like antiferromagnetic phase at low magnetic fields and an XY phase at high magnetic fields. The boundary between Ising and XY phases is analyzed with a recently proposed finite size scaling technique and found to be consistent with a bicritical point at T=0. We discuss the computational techniques used to handle the weak dipolar interaction and the difference between our phase diagram and the experimental results.

cond-mat.stat-mech↗

arXiv2006

First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN semiconductors

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 it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extracting binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.

cond-mat.mtrl-sci↗

arXiv2006

Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories

The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local spin density SIC (SIC-LSD) method. Each method treats correlation among the five Mn 3d orbitals (per spin), including their hybridization with three O $2p$ orbitals in the valence bands and their changes with pressure. The focus is on comparison of the methods for rocksalt MnO (neglecting the observed transition to the NiAs structure in the 90-100 GPa range). Each method predicts a first-order volume collapse, but with variation in the predicted volume and critical pressure. Accompanying the volume collapse is a moment collapse, which for all methods is from high-spin to low-spin (5/2 to 1/2), not to nonmagnetic as the simplest scenario would have. The specific manner in which the transition occurs varies considerably among the methods: pseudo-SIC and SIC-LSD give insulator-to-metal, while LDA+U gives insulator-to-insulator and the hybrid method gives an insulator-to-semimetal transition. Projected densities of states above and below the transition are presented for each of the methods and used to analyze the character of each transition. In some cases the rhombohedral symmetry of the antiferromagnetically ordered phase clearly influences the character of the transition.

cond-mat.str-el↗

arXiv2006

Calculation of Dynamical and Many-Body Observables with the Polynomial Expansion Method for Spin-Fermion Models

The calculation of two- and four-particle observables is addressed within the framework of the truncated polynomial expansion method (TPEM). The TPEM replaces the exact diagonalization of the one-electron sector in models for fermions coupled to classical fields such as those used in manganites and diluted magnetic semiconductors. The computational cost of the algorithm is O(N) -- with N the number of lattice sites -- for the TPEM which should be contrasted with the computational cost of the diagonalization technique that scales as O(N^4). By means of the TPEM, the density of states, spectral function and optical conductivity of a double-exchange model for manganites are calculated on large lattices and compared to previous results and experimental measurements. The ferromagnetic metal becomes an insulator by increasing the direct exchange coupling that competes with the double exchange mechanism. This metal-insulator transition is investigated in three dimensions.

cond-mat.str-el↗

arXiv2006

Valency Configuration of Transition Metal Impurities in ZnO

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized TM2+ configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy eF close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with eF close to the valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.

cond-mat.mtrl-sci↗

arXiv2005

Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model

The cluster size dependence of superconductivity in the conventional two-dimensional Hubbard model, commonly believed to describe high-temperature superconductors, is systematically studied using the Dynamical Cluster Approximation and Quantum Monte Carlo simulations as cluster solver. Due to the non-locality of the d-wave superconducting order parameter, the results on small clusters show large size and geometry effects. In large enough clusters, the results are independent of the cluster size and display a finite temperature instability to d-wave superconductivity.

cond-mat.supr-con↗

arXiv2005

Monte Carlo simulations of ${\rm Ni Fe_2O_4}$ Nanoparticles

We use Monte Carlo simulations to study ${\rm Ni Fe_2O_4}$ nanoparticles. Finite size and surface effects differentiate them from their bulk counterparts. A continuous version of the Wang-Landau algorithm is used to calculate the joint density of states $g(M_z, E)$ efficiently. From $g(M_z, E)$, we obtain the Bragg-Williams free energy of the particle, and other physical quantities. The hysteresis is observed when the nanoparticles have both surface disorder and surface anisotropy. We found that the finite coercivity is the result of interplay between surface disorder and surface anisotropy. If the surface disorder is absent or the surface anisotropy is relatively weak, the nanoparticles often exhibit superparamagnetism.

cond-mat.stat-mech↗

arXiv2005

Wang-Landau algorithm for continuous models and joint density of states

We present modified Wang-Landau algorithm for models with continuous degrees of freedom. We demonstrate this algorithm with the calculation of the joint density of states $g(M,E)$ of ferromagnet Heisenberg models. The joint density of states contains more information than the density of states of a single variable--energy, but is also much more time-consuming to calculate. We discuss the strategies to perform this calculation efficiently for models with several thousand degrees of freedom, much larger than other continuous models studied previously with the Wang-Landau algorithm.

cond-mat.stat-mech↗

arXiv2005

Spin waves in paramagnetic BCC iron: spin dynamics simulations

Large scale computer simulations are used to elucidate a longstanding controversy regarding the existence, or otherwise, of spin waves in paramagnetic BCC iron. Spin dynamics simulations of the dynamic structure factor of a Heisenberg model of Fe with first principles interactions reveal that well defined peaks persist far above Curie temperature T_c. At large wave vectors these peaks can be ascribed to propagating spin waves, at small wave vectors the peaks correspond to over-damped spin waves. Paradoxically, spin wave excitations exist despite only limited magnetic short-range order at and above T_c.

cond-mat.mtrl-sci↗

arXiv2004

Absence of superconductivity in the 2D Hubbard model

After receiving a number of comments and reviews from our colleagues who have suggested that our results could be greatly improved by other methods of extrapolation, we have decided to withdraw our paper entitled "Absence of superconductivity in the 2D Hubbard model" until we can perform these calculations.

cond-mat.supr-con↗

arXiv2004

Electronic structure of transition metal impurities in p-type ZnO

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a stable localised TM$^{2+}$ configuration for a TM impurity in ZnO if no additional hole donors are present. Our calculations indicate that the (+/0) donor level is situated in the band gap, as a consequence of which the TM$^{3+}$ becomes more favourable in p-type ZnO, where the Fermi level is positioned at the top of the valence band. When co-doping with N, it emerges that the carrier-mediated ferromagnetism can be realized in the scenario where the N concentration exceeds the TM impurity concentration. If TM and N concentrations are equal, the shallow acceptor levels introduced by N are fully compensated by delocalised TM d-electrons.

cond-mat.str-el↗

arXiv2003

A novel FLEX supplemented QMC approach to the Hubbard model

This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale physics requiring larger cluster sizes is incorporated through the introduction of the fluctuation exchange (FLEX) approximation. The properties of the resulting hybrid scheme are examined, and the description of local moment formation is compared to exact results in 1D. The effects of electron-electron coupling and electron doping on the shape of the Fermi-surface are demonstrated in 2D. Causality is examined in both 1D and 2D. We find that the scheme is successful if QMC clusters of $N_C\ge 4$ are used (with sufficiently high temperatures in 1D), however very small QMC clusters of $N_C=1$ lead to acausal results.

cond-mat.str-el↗