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Financial Support From:IBM Retiree Pension Fund Prior to 1990
A DFT (LDA+U) Study of the Electronic Properties of Layered, Square-Planar Coordinated Copper
Monoxide Structures-- Proxies for High Temperature Superconductivity --
Paul M. GrantIBM Research Staff Member, Emeritus
Aging IBM Pensioner
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Prelude
“Electronic Properties of Rocksalt Copper Monoxide,” APS MAR09-2008-006217, P. M. Grant, Pittsburgh (2009)
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Tools
QUANTUM-ESPRESSO Suit of CodesDFT (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-ZungerCu: 3d94s2 O: 2s22p4
Hardware 3.33 GHz Intel Core i7 – 12 GB+
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Findings
Basic Asymmetric af-CuO Cell
Spin Up
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Fig. 38: Pintschovius and Reichardt, in Furrer, ISBN 0-7923-5226-2
Are TherePhonons w/ High-Tc in YBCO?
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Pyka, et al., PRL 70, 1457, (1993)
Harashima, et al., Physica C263, 257 (1996)
Yes -- They’re There!
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Macfarlane, Rosen, Seki, SSC 63, 831 (1987)
Raman Spectroscopy of YBCO
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Cu
O
Cubic Rocksalt Copper Monoxide
a = b = c = 3.905 Å
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Rocksalt CuO Combined DOS
eV
EF = 16.74 eV
N(E
) (s
tate
s/eV
)
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Rocksalt CuO BZ
ΓX
X
XM
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Rocksalt CuO Bands
eVEF
Γ X M X Γ X X
Note Degeneracies!
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Rocksalt CuO Band Widths
Note Degeneracies!
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Rocksalt CuO Fermiology
5 8
10 12
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Rocksalt CuO Fermiology (Combined)
Note (Near) Degeneracies!
Jahn-Teller Unstable?Alex M?
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0 1 2 3 4 5 6 7 80.000
0.050
0.100
0.150
0.200
0.250
0.300
0.350
ω (THz)
Elia
shb
erg
Ker
nel
Non-Magnetic Cubic Rocksalt CuO-- Electron-Phonon Properties --
• λ ~ 0.6 – 0.7• Other sc’s…
α2F(ω)
σ = 0.04
TC (K)
λ μ*
K3C60 16.3 0.51 -
Rb3C60 30.5 0.61 -
Cs3C60 47.4 0.72 -
1
*CTae
Fk E
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Square-Planar Copper Monoxide “Film”
a = b = 3.905 Åc = 6 x 3.905 = 23.43 Å
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“Thin Film” Rocksalt CuO Combined DOS
eV
EF = -2.29 eV
N(E
) (s
tate
s/eV
)
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“Thin Film” CuO BZ
ΓX
Z
X
M
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“Thin Film” CuO Bands
eVEF
Γ X M X Γ Z X
Note Degeneracies!
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“Thin Film” CuO Band Widths
Note Band Offsets!
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“Thin Film” CuO Fermiology (Combined)
• “Nesting Fermi Lines”• → CDW? → SDW? → HTSC? • ~ ?
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“Rocks” “Films”
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“Rocks” “Films”
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“Rocks” “Films”
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“Rocks” “Films”
“Jahn – Teller” “Nesting”
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af-CuO c=6*a U~0.001 eV
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af-CuO c=6*a U~0.001 eV
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af-CuO c=6*a U~0.001 eV
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Shakes & SpinsCopacetic, Competitive or Conundrum?
That is the question…anon
3D phase diagram of overdoped La2-xCexCuO4 with 0.15 ≤ x ≤ 0.19.
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…
Bottom Line:Can studying CuO proxies with DFT + LDA+U + phononsprovide the answer?
I say “Yes,” but…How to compute λ(SDW)?Size Matters……and I need a… BIGGER COMPUTER!