The magnetic structure of Li2CuO2: from ab initio calculations to macroscopic simulations

Abstract

The magnetic structure of the edge sharing cuprate compound Li2CuO2 has been investigated by means of ab initio electronic structure calculations. The first and second neighbor in-chain magnetic interactions are calculated to be -142 K and 22 K, respectively. The ratio between the two parameters is smaller than suggested previously in the literature. The interchain interactions are antiferromagnetic in nature and of the order of a few Kelvins only. Monte Carlo simulations using the ab initio parameters to define the model Hamiltonian result in a Neel temperature in rather good agreement with experiment. Spin population analysis situate the magnetic moment on the copper and oxygen ions somewhere between the completely localized picture derived from experiment and the more delocalized picture based on local density calculations.

arXiv comment40 pages, 6 figures inbedded. To be published in Phys. Rev. B

References in corpus (14)

• Spin Ice State in Frustrated Magnetic Pyrochlore Materials
• Dynamics of coupled quantum spin chains
• Electronic States and Magnetic Propertis of Edge-sharing Cu-O Chains
• Finite-Size and surface effects in maghemite nanoparticles: Monte Carlo simulations
• Multi-Chain Mean-Field Theory of Quasi One-Dimensional Quantum Spin Systems
• Electronic structure and magnetic properties of the linear chain cuprates Sr_2CuO_3 and Ca_2CuO_3
• Proposal of an extended t-J Hamiltonian for high-Tc cuprates from ab initio calculations on embedded clusters
• Heisenberg exchange enhancement by orbital relaxation in cuprate compounds
• Extended Moment Formation and Second Neighbor Coupling in Li${}_2$CuO${}_2$
• Calculation of Neel temperature for S=1/2 quasi-one-dimensional Heisenberg antiferromagnets
• Interchain interactions and magnetic properties of Li2CuO2
• Spin dynamics of dimerized Heisenberg chains
• Ab initio determination of exchange integrals and Neel temperature in the chain cuprates
• Magnetic history dependence of metastable states in systems with dipolar interactions

Cited by in corpus (21)

• Interplay of Rare Earth and Iron magnetism in RFeAsO with R = La, Ce, Pr, and Sm: A muon spin relaxation study and symmetry analysis
• Quantum Magnetism in Minerals
• Zigzag spin chains with antiferromagnetic-ferromagnetic interactions: Transfer-matrix renormalization group study
• Wannier functions and exchange integrals: The example of LiCu${}_2$O${}_2$
• On the absence of a spiral magnetic order in Li2CuO2 with one-dimensional CuO2 ribbon chains
• Highly Dispersive Spin Excitations in the Chain Cuprate Li2CuO2
• Temperature dependent optical conductivity of undoped cuprates with weak exchange
• Charge and orbital excitations in Li2CuO2
• Oxygen Moment Formation and Canting in Li2CuO2
• Magnetism of CuX2 frustrated chains (X = F, Cl, Br): the role of covalency
• Frustrated magnets without geometrical frustration in bosonic flux ladders
• Coexistence of valence-bond formation and topological order in the Frustrated Ferromagnetic $J_1$-$J_2$ Chain
• Multi-magnon bound states in easy-axis ferromagnetic zigzag spin chain
• Variety of order-by-disorder phases in the asymmetric $J_1-J_2$ zigzag ladder: From the delta chain to the $J_1-J_2$ chain
• Nearly compensated exchange in the dimer compound callaghanite Cu${}_2$Mg${}_2$(CO${}_3$)(OH)${}_6$$\cdot$2H${}_2$O
• Ab initio study of the CE magnetic phase in half-doped manganites: Purely magnetic versus double exchange description
• Magnetic crossover and complex excitation spectrum of the ferromagnetic/antiferromagnetic spin-1/2 chain system alpha-TeVO4
• Quenched charge disorder in CuO2 spin chains: Experimental and numerical studies
• Comment on `Oxygen vacancy-induced magnetic moment in edge-sharing CuO${}_2$ chains of Li${}_2$CuO${}_2$'
• Ab initio ligand field approach to determine electronic multiplet properties
• Analysis of the magnetic response of the edge-sharing chain cuprate Li${}_2$CuO${}_2$ within TMRG