Nature, 18 June 2008 Electronic Structure of Rocksalt Copper Monoxide Paul M. Grant Visiting Scholar, Stanford University Principal,

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Presentation transcript:

Nature, 18 June

Electronic Structure of Rocksalt Copper Monoxide Paul M. Grant Visiting Scholar, Stanford University Principal, W2AGZ Technologies Stanford Collaborators: Ted Geballe Bob Hammond Mac Beasley Gert Koster Wolter Siemons Con grazie mille e speciale a: Paolo Gianozzi, Udine Matteo Cococcioni, U Minn Nicola Marzari, MIT Axel Kohlmeyer, U Penn Evyaz Isaev, MISA Tone Kokal, Ljubljana...e tutto di consorzio “Quantum Espresso,” ICTP

22 Years Ago......Still No Theory!

Bednorz-Mueller Nobel Lecture After Chakravarty, (1979)

Cu 2+ 3d Multiplet Splitting (Cubic) 3d 9 t 2g egeg Cu 2+ Ion Cubic

Hubbard Theory

Mott-Hubbard Insulator After Imada, et al, RMP 70, 1039 (1998)

Charge Transfer Insulator After Imada, et al, RMP 70, 1039 (1998)

Cubic Rocksalt Divalent TMOs TMO3d Config Properties MnO5 MH-CTI (5.6) FeO6 MH-CTI (5.9) CoO7 MH-CTI (6.3) NiO8 MH-CTI (6.5) CuO9 XX Doesn't Exist! See Imada, Fujimore, Tokura, RPM 70 (1988)

Néel Temperature vs. TMO Atomic Number

Tenorite (Monoclinic CuO)‏ Cu O

DFT & (LDA + U) ● Implemented in LMTO by Anisimov, et al, JPCM 2, 3973 (1990) – Applied to NiO, MnO, FeO, CoO and La 2 CuO 4 ● Plane-Wave Pseudopotential Implementation by Cococcioni and de Gironcoli, PRB 71, (2005) – Applied to FeO and NiO – Download open-source package from

a' c' a c nm & af Unit Cells

af_0_pmg (U = 0) ZΓA(X)MYΓ eV

af_5_pmg (U = 5) ZΓA(X)MYΓ eV

Proto-TMO AF Rock Salt [111]

Proto-TMO AF Rock Salt [ ]

Cubic Rocksalt CuO

Cubic Rocksalt CuO (Cu 4s & O2p)

Comparison of Tenorite (111) to CuO – MgO Proxy (100) (111) Tenorite (100) MgO O Cu O O

Tetragonal CuO c/a = Measurements (Wolter Siemons) 2-4 ML epi on STO No Fermi Edge No Exchange Bias on ferro-SRO (Tc ~ K)

3d 9 Cu 2+ IonCubicTetragonal t 2g egeg Cu2+ 3d Multiplet Splitting (Tetra)

Cubic Tetragonal

U = 5 d-spin-pdos Cu1 U = 0 d-spin-pdos Cu1 Spin Composition of Cu 3d pDOS as fn(Hubbard)

EFEF E (eV) N(E) (eV -1 ) t-CuO Density-of-States He I UPS Spectrum W. Siemons (PhD Thesis, Stanford)

Cubic & Tetragonal CuO Ground State Properties Total GS EnergyDOS at Fermi Energy

Anharmonic Phonon-Driven HTSC? “Fluctuating Cu-O-Cu bond model of high-temperature superconductivity,” D. M. Newns and C. C. Tsuei, Nature Physics 3, 184 (2007)

Conclusions & Homework Conclusions ● Rocksalt CuO can be used as a proxy material to study HTSC ● Cubic RS CuO is a metal independent of U, subject to J-T distortions Homework ● Compute e-p coupling as fn(c/a,U), then ● Compute µ*, T N ● Compute D, then T C ● Look for anharmicities a la Newns & Tsuei