arXiv subjects

Hunpyo Lee

Publications and source records attributed to Hunpyo Lee.

34 records · Page 2Linked to original sources

arXiv2014

Semiclassical approximation solved by Monte Carlo as an efficient impurity solver for dynamical mean field theory and its cluster extensions

We propose that a combination of the semiclassical approximation with Monte Carlo simulations can be an efficient and reliable impurity solver for dynamical mean field theory equations and their cluster extensions with large cluster sizes. In order to show the reliability of the method, we consider two test cases: (i) the single-band Hubbard model within the dynamical cluster approximation with 4- and 8-site clusters and (ii) the anisotropic two-orbital Hubbard model with orbitals of different band width within the single-site dynamical mean field theory. We compare our results with those obtained from solving the dynamical mean field equations with continuous time and determinant quantum Monte Carlo. In both test cases we observe reasonable values of the metal-insulator critical interaction strength $U_c/t$ and, while some details of the spectral functions cannot be captured by the semiclassical approximation due to the freezing of dynamical fluctuations, the main features are reproduced by the approach.

cond-mat.str-el↗

arXiv2014

Competition between band and Mott insulator in the bilayer Hubbard model: a dynamical cluster approximation study

We investigate the nature of the insulating phases in a bilayer Hubbard model with intralayer coupling $t$ and interlayer coupling $t_{\perp}$ at large interaction strength $U/t$ and half-filling. We consider a dynamical cluster approximation with a cluster size of $N_c=2\times4$, where short-range spatial fluctuations as well as on-site dynamical fluctuations are emphasized. By varying the band splitting ($t_{\perp}/t$), we find that at $t_{\perp}/t\simeq1.5$ the Mott behavior is rapidly suppressed in the momentum sectors ($π,0$) and ($0,π$). At $t_{\perp}/t\simeq2.5$ Mott features dominate in the momentum sectors ($π,π$) of the bonding band and ($0,0$) of the anti-bonding band and at $t_{\perp}/t\simeq3.0$ a tiny scattering rate is observed in all momentum sectors at the Fermi level, indicating a transition from a Mott to a band insulator. We attribute such a momentum-dependent evolution of the insulating behavior to the competition and cooperation between short-range spatial fluctuations and interlayer coupling $t_{\perp}$ with the help of the Coulomb interaction $U$. Finally, we also discuss the possible appearance of non-Fermi liquid behavior away from half-filling.

cond-mat.str-el↗

arXiv2013

Absence of metallicity in K-doped picene: Importance of electronic correlations

Potassium-doped picene (K$_x$picene) has recently been reported to be a superconductor at $x=3$ with critical temperatures up to 18 K. Here we study the electronic structure of K-doped picene films by photoelectron spectroscopy and {\it ab initio} density functional theory combined with dynamical mean-field theory (DFT+DMFT). Experimentally we observe that, except for spurious spectral weight due to the lack of a homogeneous chemical potential at low K-concentrations ($x \approx 1$), the spectra always display a finite energy gap. This result is supported by our DFT+DMFT calculations which provide clear evidence that K$_x$picene is a Mott insulator for integer doping concentrations $x=1$, 2, and 3. We discuss various scenarios to understand the discrepancies with previous reports of superconductivity and metallic behavior.

cond-mat.str-el↗

arXiv2012

Mott correlated states in the underdoped two-dimensional Hubbard model: variational Monte Carlo versus a dynamical cluster approximation

We investigate the properties of the frustrated underdoped Hubbard model on the square lattice using two complementary approaches, the dynamical cluster extension of dynamical mean field theory, and variational Monte Carlo simulations of Gutzwiller-Jastrow wavefunctions with backflow corrections. We compare and discuss data for the energy and the double occupancies, as obtained from both approaches. At small dopings, we observe a rapid crossover from a weakly correlated metal at low interaction strength U to a non-Fermi liquid correlated state with strong local spin correlations. Furthermore, we investigate the stability of the correlated state against phase separation. We observe phase separation only for large values of U or very large frustration. No phase separation is present for the parameter range relevant for the cuprates.

cond-mat.str-el↗

arXiv2012

Ab initio study of the two-dimensional metallic state at the surface of SrTiO3: importance of oxygen vacancies

Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of oxygen vacancies for the appearance of such a state (Ref 1), we analyze by means of density functional theory (DFT) the electronic structure of various oxygen-deficient SrTiO3 surface slabs. We find a significant surface reconstruction after introducing oxygen vacancies and we show that the charges resulting from surface-localized oxygen vacancies --independently of the oxygen concentration-- redistribute in the surface region and deplete rapidly within a few layers from the surface suggesting the formation of a 2DEG. We discuss the underlying model emerging from such observations.

cond-mat.mtrl-sci↗

arXiv2012

Dynamical cluster approximation within an augmented plane-wave framework: Spectral properties of SrVO$_3$

We present a combination of local density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave method, and compare our LDA+DCA results for SrVO$_3$ to LDA with the dynamical mean field theory (LDA+DMFT) calculations as well as experimental observations on SrVO$_3$. We find a qualitative agreement of the momentum resolved spectral function with angle-resolved photoemission spectra (ARPES) and former LDA+DMFT results. As a correction to LDA+DMFT, we observe more pronounced coherent peaks below the Fermi level, as indicated by ARPES experiments. In addition, we resolve the spectral functions in the ${\bf K}_{0}=(0,0,0)$ and ${\bf K}_{1}=(π,π,π)$ sectors of DCA, where band insulating and metallic phases coexist. Our approach can be applied to correlated compounds where not only local quantum fluctuations but also spatial fluctuations are important.

cond-mat.str-el↗

arXiv2012

A General Mechanism for Orbital Selective Phase Transitions

Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that this OSPT exists both at and near half filling even in the absence of crystal field splittings or when bandwidths, orbital degeneracies and magnetic states are equal for both orbitals provided the orbitals have different band dispersions. Such conditions should be generally satisfied in many materials. We find that this OSPT is not sensitive to the strength of Hund's rule coupling and that heavy doping favors the collinear antiferromagnetic state over the OSPT. We discuss our results in relation to the iron pnictides.

cond-mat.str-el↗

arXiv2011

Anisotropic two-orbital Hubbard model: single-site versus cluster dynamical mean-field theory

The anisotropic two-orbital Hubbard model with different bandwidths and degrees of frustration in each orbital is investigated in the framework of both single-site dynamical mean-field theory (DMFT) as well as its cluster extension (DCA) for clusters up to four sites combined with a continuous-time quantum Monte Carlo algorithm. This model shows a rich phase diagram which includes the appearance of orbital selective phase transitions, non-Fermi liquid behavior as well as antiferromagnetic metallic states. We discuss the advantages and drawbacks of employing the single-site DMFT with respect to DCA and the consequences for the physical picture obtained out of these calculations. Finally, we argue that such a minimal model may be of relevance to understand the nature of the antiferromagnetic metallic state in the iron-pnictide superconductors as well as the origin of the small staggered magnetization observed in these systems.

cond-mat.str-el↗

arXiv2011

Orbital selective phase transition induced by different magnetic states: A dynamical cluster approximation study

Motivated by the unexplored complexity of phases present in the multiorbital Hubbard model, we analyze in this work the behavior of a degenerate two-orbital anisotropic Hubbard model at half filling where both orbitals have equal bandwidths and one orbital is constrained to be paramagnetic (PM), while the second one is allowed to have an antiferromagnetic (AF) solution. Such a model may be relevant for a large class of correlated materials with competing magnetic states in different orbitals like the recently discovered Fe-based superconductors. Using a dynamical cluster approximation we observe that novel orbital selective phase transitions appear regardless of the strength of the Ising Hund's rule coupling $J_z$. Moreover, the PM orbital undergoes a transition from a Fermi liquid (FL) to a Mott insulator through a non-FL phase while the AF orbital shows a transition from a FL to an AF insulator through an AF metallic phase. We discuss the implications of the results in the context of the Fe-based superconductors.

cond-mat.str-el↗

arXiv2010

Importance of Itinerancy and Quantum Fluctuations for the Magnetism in Iron Pnictides

By applying density functional theory, we find strong evidence for an itinerant nature of magnetism in two families of iron pnictides. Furthermore, by employing dynamical mean field theory with continuous time quantum Monte Carlo as an impurity solver, we observe that the antiferromagnetic metal with small magnetic moment naturally arises out of coupling between unfrustrated and frustrated bands. Our results point to a possible scenario for magnetism in iron pnictides where magnetism originates from a strong instability at the momentum vector ($π$, $π$, $π$) while it is reduced by quantum fluctuations due to the coupling between weakly and strongly frustrated bands.

cond-mat.str-el↗

arXiv2010

Possible origin of the reduced magnetic moment in iron pnictides: A dynamical mean field theory study

We investigate the phase diagram of a two-band frustrated Hubbard model in the framework of dynamical mean field theory. While a first-order phase transition occurs from a paramagnetic (PM) metal to an antiferromagnetic (AF) insulator when both bands are equally frustrated, an intermediate AF metallic phase appears in each band at different $U_c$ values if only one of the two bands is frustrated, resulting in continuous orbital-selective phase transitions from PM metal to AF metal and AF metal to AF insulator. We argue that such intermediate phases are possibly related to the puzzling AF metallic state with small magnetization observed in undoped iron-pnictide superconductors as well as to the pseudogap features observed in optical experiments.

cond-mat.supr-con↗

arXiv2009

Dynamical cluster approximation study of the anisotropic two-orbital Hubbard model

We investigate the properties of a two-orbital Hubbard model with unequal bandwidths on the square lattice in the framework of the dynamical cluster approximation (DCA) combined with a continuous-time quantum Monte Carlo (CT QMC) algorithm. We explore the effect of short-range spatial fluctuations on the nature of the metal-insulator transition and the possible occurrence of an orbital-selective Mott transition (OSMT), as a function of cluster size $N_c$. We observe that for $N_c=2$ no OSMT is present, instead a band insulator state for both orbitals is stabilized at low temperatures due to the appearance of an artificial local ordered state. For $N_c=4$ the DCA calculations suggest the presence of five different phases which originate out of the cooperation and competition between spatial fluctuations and orbitals of different bandwidths and a OSMT phase is stabilized. Based on our results, we discuss the nature of the gap opening.

cond-mat.str-el↗

arXiv2009

Mott transition in the Hubbard model on the hyper-kagome lattice

Motivated by recent experiment on the Na$_4$Ir$_3$O$_8$ compound we study the Hubbard model on the "hyper-kagome lattice", which forms a three-dimensional network of corner sharing triangles, using dynamical cluster approximation (DCA) method with $N_c$=12 combined with the continuous-time quantum Monte Carlo (CT QMC) method. The system undergoes a Mott transition if the Hubbard interaction $U/W$ ($W$ is the bandwidth) exceeds the value of 1.2 for $T$=0.1 and displays reentrant behavior due to competition between the magnetic correlation and the kinetic energy of electrons due to the geometrical frustration. We observe a "critical slowing down" of the double occupancy which shows evidence of a continuous transition. The nearest-neighbor and next nearest-neighbor spin-spin correlations indicate a paramagnetic metallic state in the weak-coupling regime and an antiferromagnetic (AF) Mott insulator in the strong-coupling regime within the temperature range which we can access with our numerical tools.

cond-mat.str-el↗

arXiv2008

Study of the Hubbard model on the triangular lattice using dynamical cluster approximation and dual fermion methods

We investigate the Hubbard model on the triangular lattice at half-filling using the dynamical cluster approximation (DCA) and dual fermion (DF) methods in combination with continuous-time quantum Monte carlo (CT QMC) and semiclassical approximation (SCA) methods. We study the one-particle properties and nearest-neighbor spin correlations using the DCA method. We calculate the spectral functions using the CT QMC and SCA methods. The spectral function in the SCA and obtained by analytic continuation of the Pade approximation in CT QMC are in good agreement. We determine the metal-insulator transition (MIT) and the hysteresis associated with a first-order transition in the double occupancy and nearest-neighbor spin correlation functions as a function of temperature. As a further check, we employ the DF method and discuss the advantages and limitation of the dynamical mean field theory (DMFT), DCA and recently developed DF methods by comparing Green's functions. We find an enhancement of antiferromagnetic (AF) correlations and provide evidence for magnetically ordered phases by calculating the spin susceptibility.

cond-mat.str-el↗

arXiv2008

Lattice susceptibility for 2D Hubbard Model within dual fermion method

In this paper, we present details of the dual fermion (DF) method to study the non-local correction to single site DMFT. The DMFT two-particle Green's function is calculated using continuous time quantum monte carlo (CT-QMC) method. The momentum dependence of the vertex function is analyzed and its renormalization based on the Bethe-Salpeter equation is performed in particle-hole channel. We found a magnetic instability in both the dual and the lattice fermions. The lattice fermion susceptibility is calculated at finite temperature in this method and also in another recently proposed method, namely dynamical vertex approximation (D$Γ$A). The comparison between these two methods are presented in both weak and strong coupling region. Compared to the susceptibility from quantum monte carlo (QMC) simulation, both of them gave satisfied results.

cond-mat.str-el↗

arXiv2002

Superfluid-insulator transition of the Josephson junction array model with commensurate frustration

We have studied the rationally frustrated Josephson-junction array model in the square lattice through Monte Carlo simulations of $(2+1)$D XY-model. For frustration $f=1/4$, the model at zero temperature shows a continuous superfluid-insulator transition. From the measurement of the correlation function and the superfluid stiffness, we obtain the dynamical critical exponent $z=1.0$ and the correlation length critical exponent $ν=0.4 \pm 0.05$. While the dynamical critical exponent is the same as that for cases $f=0$, 1/2, and 1/3, the correlation length critical exponent is surprisingly quite different. When $f=1/5$, we have the nature of a first-order transition.

cond-mat.str-el↗