Truncated Polynomial Expansion Research Articles

Double exchange model on triangular lattice: Non-coplanar spin configuration and phase transition near quarter filling

Unconventional anomalous Hall effect in frustrated pyrochlore oxides is originated from spin chirality of non-coplanar localized spins, which can also be induced by the competition between ferromagnetic (FM) double exchange interaction JH and antiferromagnetic superexchange interaction JAF. Here truncated polynomial expansion method and Monte Carlo simulation are adopted to investigate the above model on two-dimensional triangular lattice. We discuss the influence of the range of FM-type spin–spin correlation and strong electron–spin correlation on the truncation error of spin–spin correlation near quarter filling. Two peaks of the probability distribution of spin–spin correlation in non-coplanar spin configuration clearly show that non-coplanar spin configuration is an intermediate phase between FM and 120° spin phase. Near quarter filling, there is a phase transition from FM into non-coplanar and further into 120° spin phase when JAF continually increases. Finally the effect of temperature on the magnetic structure is discussed.

Application of polynomial-expansion Monte Carlo method to a spin-ice Kondo lattice model

We present the results of Monte Carlo simulation for a Kondo lattice model in which itinerant electrons interact with Ising spins with spin-ice type easy-axis anisotropy on a pyrochlore lattice. We demonstrate the efficiency of the truncated polynomial expansion algorithm, which enables a large scale simulation, in comparison with a conventional algorithm using the exact diagonalization. Computing the sublattice magnetization, we show the convergence of the data with increasing the number of polynomials and truncation distance.

Double Exchange Model in Triangular Lattice Studied by Truncated Polynomial Expansion Method

AbstractThe low temperature properties of double exchange model in triangular lattice are investigated via truncated polynomial expansion method (TPEM), which reduces the computational complexity and enables parallel computation. We found that for the half-filling case a stable 120° spin configuration phase occurs owing to the frustration of triangular lattice and is further stabilized by antiferromagnetic (AF) su-perexchange interaction, while a transition between a stable ferromagnetic (FM) phase and a unique flux phase with small finite-size effect is induced by AF superexchange interaction for the quarter-filling case.

One- and two-band models for colossal magnetoresistive manganites studied using the truncated polynomial expansion method

Considerable progress has been recently made in the theoretical understanding of the colossal magnetoresistance (CMR) effect in manganites. The analysis of simple models with two competing states and a resistor network approximation to calculate conductances has confirmed that CMR effects can be theoretically reproduced using non-uniform clustered states. In this paper, the recently proposed Truncated Polynomial Expansion method (TPEM) for spin-fermion systems is tested using the double-exchange one-band, with finite Hund coupling $J_{\rm H}$, and two-band, with infinite $J_{\rm H}$, models. Two dimensional lattices as large as 48$\times$48 are studied, far larger than those that can be handled with standard exact diagonalization (DIAG) techniques for the fermionic sector. The clean limit (i.e. without quenched disorder) is here analyzed in detail. Phase diagrams are obtained, showing first-order transitions separating ferromagnetic metallic from insulating states. A huge magnetoresistance is found at low temperatures by including small magnetic fields, in excellent agreement with experiments. However, at temperatures above the Curie transition the effect is much smaller confirming that the standard finite-temperature CMR phenomenon cannot be understood using homogeneous states. By comparing results between the two methods, TPEM and DIAG, on small lattices, and by analyzing the systematic behavior with increasing cluster sizes, it is concluded that the TPEM is accurate to handle realistic manganite models on large systems. Our results pave the way to a frontal computational attack of the colossal magnetoresistance phenomenon using double-exchange like models, on large clusters, and including quenched disorder.

Calculation of dynamical and many-body observables for spin-fermion models using the polynomial expansion method

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.

The truncated polynomial expansion Monte Carlo method for fermion systems coupled to classical fields: a model independent implementation

A software library is presented for the polynomial expansion method (PEM) of the density of states (DOS) introduced in [Y. Motome, N. Furukawa, J. Phys. Soc. Japan 68 (1999) 3853; N. Furukawa, Y. Motome, H. Nakata, Comput. Phys. Comm. 142 (2001) 410]. The library provides all necessary functions for the use of the PEM and its truncated version (TPEM) in a model independent way. The PEM/TPEM replaces the exact diagonalization of the one electron sector in models for fermions coupled to classical fields. The computational cost of the algorithm is O ( N ) —with N the number of lattice sites—for the TPEM [N. Furukawa, Y. Motome, J. Phys. Soc. Japan 73 (2004) 1482] which should be contrasted with the computational cost of the diagonalization technique that scales as O ( N 4 ) . The method is applied for the first time to a double exchange model with finite Hund coupling and also to diluted spin–fermion models. Program summary Title of library:TPEM Catalogue identifier: ADVK Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADVK Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland No. of lines in distributed program, including test data, etc.: 1707 No. of bytes in distributed program, including test data, etc.: 13 644 Distribution format:tar.gz Operating system:Linux, UNIX Number of files:4 plus 1 test program Programming language used:C Computer:PC Nature of the physical problem:The study of correlated electrons coupled to classical fields appears in the treatment of many materials of much current interest in condensed matter theory, e.g., manganites, diluted magnetic semiconductors and high temperature superconductors among others. Method of solution: Typically an exact diagonalization of the electronic sector is performed in this type of models for each configuration of classical fields, which are integrated using a classical Monte Carlo algorithm. A polynomial expansion of the density of states is able to replace the exact diagonalization, decreasing the computational complexity of the problem from O ( N 4 ) to O ( N ) and allowing for the study of larger lattices and more complex and realistic systems.