Ab Initio Quantum Monte Carlo calculations of Spin superexchange in cuprates: The benchmarking case of Ca2CuO3

Physical Review X

Volumn 4, Issue 3, 2014, Pages

  Foyevtsova, Kateryna ^a   Krogel, Jaron T ^a   Kim, Jeongnim ^a   Kent, P R C ^a   Dagotto, Elbio ^a,b   Reboredo, Fernando A ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

Magnetism; Strongly Correlated Materials; Superconductivity

Indexed keywords

MAGNETISM; SUPERCONDUCTIVITY; WAVE FUNCTIONS;

ADJUSTABLE PARAMETERS; GROUND STATE PROPERTIES; MAGNETIC INTERACTIONS; MICROSCOPIC DESCRIPTION; QUANTUM MONTE CARLO CALCULATIONS; STRONGLY CORRELATED MATERIALS; SUPER-EXCHANGE COUPLING; TRANSITION-METAL OXIDES;

CALCULATIONS;

EID: 84904541381     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.4.031003     Document Type: Article

References (42)

1. 4 and Superconductivity, Science 235, 1196 (1987).
2. x2-y2 Pairing in the Cuprate Superconductors, Phys. Rep. 250, 329 (1995).
3. E. Dagotto, Correlated Electrons in High-Temperature Superconductors, Rev. Mod. Phys. 66, 763 (1994).
4. O. Janson, Ph.D. thesis, Technische Universität Dresden, 2012.
5. 3, Nature (London) 485, 82 (2012).
6. 3 was estimated as 0.146(13) [7] and 0.189(17) [8] eV. For the same compound, analysis of the angle-resolved photoemission spectroscopy data leads to a J value between 0.13 and 0.16 eV [38] while the midinfrared spectrum interpretation in terms of phonon-assisted magnetic excitations leads to a value between 0.246 and 0.26 eV [39,40]. Resonant inelastic x-ray scattering [5] and inelastic neutron scattering [12] data point to 0.249 and 0.241(11) eV, respectively. Finally, from the 63Cu neutron magnetic resonance data one infers the J value of 0.24 eV [41,42].
7. 3 from Recent Theoretical Results, Phys. Rev. B 53, 5116 (1996).
8. 2, Phys. Rev. Lett. 76, 3212 (1996).
9. S. Eggert, I. Affleck, and M. Takahashi, Susceptibility of the Spin 1/2 Heisenberg Antiferromagnetic Chain, Phys. Rev. Lett. 73, 332 (1994).
10. 3, Phys. Rev. B 63, 014404 (2000).
11. 2, Z. Anorg. Allg. Chem. 379, 113 (1970).
12. A. C.Walters, T. G. Perring, J. Caux, A. T. Savici, G. D. Gu, C. Lee, W. Ku, and I. A. Zaliznyak, Effect of Covalent Bonding on Magnetism and the Missing Neutron Intensity in Copper Oxide Compounds, Nat. Phys. 5, 867 (2009).
13. 3, Phys. Rev. B 51, 5994 (1995).
14. Neel = 0.115(10) eV.
15. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Quantum Monte Carlo Simulations of Solids, Rev. Mod. Phys. 73, 33 (2001).
16. D. M. Ceperley and B. J. Alder, Ground State of the Electron Gas by a Stochastic Method, Phys. Rev. Lett. 45, 566 (1980).
17. L. Shulenburger and T. R. Mattsson, Quantum Monte Carlo Applied to Solids, Phys. Rev. B 88, 245117 (2013).
18. G. H. Booth, A. Grüneis, G. Kresse, and A. Alavi, Towards an Exact Description of Electronic Wavefunctions in Real Solids, Nature (London) 493, 365 (2013).
19. R. Q. Hood, P. R. C. Kent, and F. A. Reboredo, Diffusion Quantum Monte Carlo Study of the Equation of State and Point Defects in Aluminum, Phys. Rev. B 85, 134109 (2012).
20. K. P. Esler, R. E. Cohen, B. Militzer, J. Kim, R. J. Needs, and M. D. Towler, Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations, Phys. Rev. Lett. 104, 185702 (2010).
21. L. Spanu, S. Sorella, and G. Galli, Nature and Strength of Interlayer Binding in Graphite, Phys. Rev. Lett. 103, 196401 (2009).
22. J. Kolorenč and L. Mitas, Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure, Phys. Rev. Lett. 101, 185502 (2008).
23. P. Giannozzi et al., QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials, J. Phys. Condens. Matter 21, 395502 (2009).
24. I. I. Mazin, M. D. Johannes, L. Boeri, K. Koepernik, and D. J. Singh, Problems with Reconciling Density Functional Theory Calculations with Experiment in Ferropnictides, Phys. Rev. B 78, 085104 (2008).
25. F. Ma, Z. Y. Lu, and T. Xiang, Arsenic-Bridged Antiferromagnetic Superexchange Interactions in LaFeAsO, Phys. Rev. B 78, 224517 (2008).
26. 3 As Seen from Hybrid Hartree-Fock Density Functional Calculations, Phys. Rev. B 83, 214421 (2011).
27. 3: Ab Initio Study, Phys. Rev. B 86, 014430 (2012).
28. C. Duan, R. F. Sabiryanov, W. N. Mei, P. A. Dowben, S. S. Jaswal, and E. Y. Tsymbal, Magnetic Ordering in Gd Monopnictides: Indirect Exchange versus Superexchange Interaction, Appl. Phys. Lett. 88, 182505 (2006).
29. 2, Phys. Rev. B 59, 1016 (1999).
30. D. Ceperley, Fermion Nodes, J. Stat. Phys. 63, 1237 (1991).
31. J. Kim, K. P. Esler, J. McMinis, M. A. Morales, B. K. Clark, L. Shulenburger, and D. M. Ceperley, Hybrid Algorithms in Quantum Monte Carlo, J. Phys. Conf. Ser. 402, 012008 (2012).
32. H. Rosner, Ph.D. thesis, Technische Universität Dresden, 1999.
33. c Cuprates: Quantum Monte Carlo Calculations, arXiv:1402.4680.
34. E. Walter, OPIUM, http://opium.sourceforge.net.
35. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties, edited by Karlheinz Schwarz (Technische Universität Wien, Austria, 2001).
36. H. Dixit, R. Saniz, D. Lamoen, and B. Partoens, The Quasiparticle Band Structure of Zincblende and Rocksalt ZnO, J. Phys. Condens. Matter 22, 125505 (2010).
37. H. Dixit, R. Saniz, D. Lamoen, and B. Partoens, Accurate Pseudopotential Description of the GW Bandstructure of ZnO, Comput. Phys. Commun. 182, 2029 (2011).
38. 3 Studied by Angle-resolved Photoemission, Solid State Commun. 106, 543 (1998).
39. J. Lorenzana and R. Eder, Dynamics of the One-Dimensional Heisenberg Model and Optical Absorption of Spinons in Cuprate Antiferromagnetic Chains, Phys. Rev. B 55, R3358 (1997).
40. H. Suzuura, H. Yasuhara, A. Furusaki, N. Nagaosa, and Y. Tokura, Singularities in Optical Spectra of Quantum Spin Chains, Phys. Rev. Lett. 76, 2579 (1996).
41. 3: Comparison between Theories and Experiments, Phys. Rev. B 56, 13681 (1997).
42. 63Cu NMR, Phys. Rev. Lett. 76, 4612 (1996).