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A DFT (LDA+U) Study of the Electronic Properties of Square-Planar Coordinated

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Paul M. Grant IBM Research Staff Member, Emeritus A DFT (LDA+U) Study of the Electronic Properties of Layered, Square-Planar Coordinated Copper Monoxide Structures -- Proxies for High Temperature Superconductivity -- Paul M. Grant IBM Research Staff Member, Emeritus Financial Support From: IBM Retiree Pension Fund Prior to 1990 Aging IBM Pensioner 2 2 2

Prelude “Electronic Properties of Rocksalt Copper Monoxide,” APS MAR09-2008-006217, P. M. Grant, Pittsburgh (2009)

Tools QUANTUM-ESPRESSO Suit of Codes “Dial-in” Parameters Hardware DFT (LDA+U) plus electron-phonon Graphics by Tone Kolalj (XCrysDen) www.quantum-espresso.org “Dial-in” Parameters G2 = 40 Ry ρ = 320 Ry Convergence ≤ 10-6 Ry “Smearing” = Methfessel-Paxton Psuedopotentials: Ultrasoft, XC = Perdew-Zunger Cu: 3d94s2 O: 2s22p4 Hardware 3.33 GHz Intel Core i7 – 12 GB+

Findings Basic Asymmetric af-CuO Cell Spin Up

Are There Phonons w/ High-Tc in YBCO? Fig. 38: Pintschovius and Reichardt, in Furrer, ISBN 0-7923-5226-2

Harashima, et al., Physica C263, 257 (1996) Yes -- They’re There! Harashima, et al., Physica C263, 257 (1996) Pyka, et al., PRL 70, 1457, (1993)

Macfarlane, Rosen, Seki, SSC 63, 831 (1987) Raman Spectroscopy of YBCO

Cubic Rocksalt Copper Monoxide a = b = c = 3.905 Å 10

Rocksalt CuO Combined DOS N(E) (states/eV) EF = 16.74 eV eV

Rocksalt CuO BZ X M Γ X X

Rocksalt CuO Bands Note Degeneracies! eV EF Γ X M X Γ X X 13

Rocksalt CuO Band Widths Note Degeneracies! 14

Rocksalt CuO Fermiology 5 8 12 10 15

Rocksalt CuO Fermiology (Combined) Note (Near) Degeneracies! Jahn-Teller Unstable? Alex M? 16

Non-Magnetic Cubic Rocksalt CuO -- Electron-Phonon Properties -- α2F(ω) λ ~ 0.6 – 0.7 Other sc’s… TC (K) λ μ* K3C60 16.3 0.51 - Rb3C6 0 30.5 0.61 Cs3C6 0 47.4 0.72 σ = 0.04 17 17

Square-Planar Copper Monoxide “Film” a = b = 3.905 Å c = 6 x 3.905 = 23.43 Å 18

“Thin Film” Rocksalt CuO Combined DOS N(E) (states/eV) EF = -2.29 eV eV

“Thin Film” CuO BZ X M Z Γ X

“Thin Film” CuO Bands Note Degeneracies! eV EF Γ X M X Γ Z X 21

“Thin Film” CuO Band Widths Note Band Offsets! 22

“Thin Film” CuO Fermiology (Combined) 2kF “Nesting Fermi Lines” → CDW? → SDW? → HTSC?  ~ ? 23

“Rocks” “Films”

“Rocks” “Films”

“Rocks” “Films”

“Rocks” “Films” “Jahn – Teller” “Nesting”

af-CuO c=6*a U~0.001 eV

af-CuO c=6*a U~0.001 eV

af-CuO c=6*a U~0.001 eV

3D phase diagram of overdoped La2-xCexCuO4 with 0.15 ≤ x ≤ 0.19. Shakes & Spins Copacetic, Competitive or Conundrum? That is the question…anon 3D phase diagram of overdoped La2-xCexCuO4 with 0.15 ≤ x ≤ 0.19. Bottom Line: Can studying CuO proxies with DFT + LDA+U + phonons provide the answer? I say “Yes,” but… How to compute λ(SDW)? Size Matters… …and I need a… BIGGER COMPUTER! Pairing associated with quantum critical energy scales in superconducting electron-doped cuprates K. Jin, N. P. Butch, K. Kirshenbaum, J. Paglione, and R. L. Greene* -submitted to Nature- *will answer all questions…