Electronic structure and properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:math>

Ruiz, Eliseo; Álvarez, Santiago; Alemany, Pere; Ėvarestov, R. A.

doi:10.1103/physrevb.56.7189

Cited by 154 publications

(99 citation statements)

References 36 publications

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“…31 The cubic phase of Cu 2 O is basically an interpenetrating network that may be stabilized by covalent Cu-Cu bonding. 44,45 The Cu-Cu interaction in the oxide requires a longer cutoff than was used by Yu et al, which in turn necessitates a refit of several parameters. The copper parameters at neutral charge are determined as the weighted least squares best fit to experimental cohesive energy and lattice parameter of the FCC ground state.…”

Section: Parameterization Of Atomic and Metallic Coppermentioning

confidence: 99%

“…The copper parameters at neutral charge are determined as the weighted least squares best fit to experimental cohesive energy and lattice parameter of the FCC ground state. The training data set also includes un-relaxed values for the C 11 , C 12 and C 44 elastic constants, (100), (110) and (111) Package ver. 4.6 (VASP 4.6).…”

Section: Parameterization Of Atomic and Metallic Coppermentioning

confidence: 99%

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Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

et al. 2011

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Presented is a charge optimized many body potential (COMB) for metallic copper and copper oxide systems based on an extended Tersoff formalism coupled with variable charge electrostatics. To faithfully reproduce interactions between molecular oxygen and the metal surface, the potential includes atomic polarizabilities via both a point dipole model and dynamic partial charges, both of which are equilibrated through an extended Lagrangian scheme. The potential is fit to a training set composed of both experimental and ab initio computational data for cohesive energies, formation enthalpies, elastic properties and surface energies of several metallic and oxide phases as well as bond dissociation energies for molecular oxygen and several of its anions. The potential is used in molecular dynamics simulations to model the Cu(111)||Cu 2 O(100) interface and the oxidation of the Cu(100) surface.

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Section: Parameterization Of Atomic and Metallic Coppermentioning

confidence: 99%

Section: Parameterization Of Atomic and Metallic Coppermentioning

confidence: 99%

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

et al. 2011

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“…42 Each Cu atom is linearly coordinated to two oxygen atoms, and all oxygen atoms are tetrahedrally surrounded by four Cu atoms. Cu 2 O is a direct band-gap semiconductor with a calculated DFT band gap of 0.46 eV which is in very good agreement with other theoretical DFT-GGA values of 0.43 ͑Ref.…”

Section: A Structural Properties Of Cu 2 Omentioning

confidence: 99%

Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties ofCu2−δO

et al. 2009

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Native defects in cuprous oxide Cu 2 O are investigated by using first-principles calculations based on density-functional theory. Considering the formation of copper and oxygen vacancies, antisites and interstitials, and a copper split-vacancy complex defect, we analyze the electronic structure and calculate their respective formation energies as a function of the change in Fermi level under both copper-rich and oxygen-rich conditions. We find that, under both growth conditions, the defect with the lowest formation energy is the simple copper vacancy, followed by the copper split-vacancy complex. Both low-energy copper defects produce hole states at the top of the valence band, largely accounting for the p-type conductivity in this material. In spite of the creation of dangling bonds at the nearest-neighbor O atoms, these copper defects are found to be spin neutral. Under oxygen-rich conditions, oxygen interstitials have low formation energies and are found to exhibit a ferromagnetic ordering with a total magnetic moment of 1.38 B and 1.36 B at the octahedral and tetrahedral sites, respectively. Considering the possibility of native defect formation at the surface of this material, we investigate the relative stability of both low-and high-index copper-oxide surfaces by comparing their surface free energies as a function of the change in oxygen chemical potential. Using the technique of ab initio atomistic thermodynamics, we then correlate the dependence of the calculated Gibbs free-surface energy as a function of oxygen pressure and temperature via the oxygen chemical potential. We identify two lowenergy surface structures, namely, Cu 2 O͑110͒ : CuO and Cu 2 O͑111͒-Cu CUS , with the former marginally more stable for oxygen-rich conditions and the latter more stable for oxygen-lean ͑or copper-rich͒ conditions. Cu 2 O͑110͒ : CuO is calculated to be nonmagnetic and Cu 2 O͑111͒-Cu CUS is calculated to be a ferromagnetic ordering, with a total magnetic moment of 0.91 B per defect. With the results for both bulk and surface native defects, we find that under oxygen-lean conditions, a ferromagnetic behavior could be attributed mainly to copper vacancy formation in the ͑111͒ surface of Cu 2 O while under oxygen-rich conditions, low-energy bulk oxygen interstitial defects induce a ferromagnetic character in the same material. This highlights the complementary role of bulk and surface native magnetic defects under different pressure and temperature conditions, especially at the nanoparticle scale where surface properties dominate.

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“…The two uppermost valence bands originate from 3d copper orbitals (split by spin-orbit interaction) while the lowest conduction band is mainly formed from 4s copper orbitals. 13 Hence all three bands (V 1 , V 2 and C 1 ) have the same even parity, and an optically forbidden direct gap (E g = 2.17 eV at 10 K) exists at a center of a Brillouin zone. The lowest excitonic state of the system is split by the electron-hole exchange interaction into a 1s-ortho state (J = 1) at 2.033 eV (X ortho ) and a 1s-para state (J = 0) at 2.021 eV (X para ).…”

Section: Introductionmentioning

confidence: 99%

Decay and coherence of two-photon excited yellow orthoexcitons inCu2O

et al. 2005

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Photoluminescence excitation spectroscopy has revealed a novel, highly efficient two-photon excitation method to produce a cold, uniformly distributed high density excitonic gas in bulk cuprous oxide. A study of the time evolution of the density, temperature and chemical potential of the exciton gas shows that the so called quantum saturation effect that prevents Bose-Einstein condensation of the ortho-exciton gas originates from an unfavorable ratio between the cooling and recombination rates. Oscillations observed in the temporal decay of the ortho-excitonic luminescence intensity are discussed in terms of polaritonic beating. We present the semiclassical description of polaritonic oscillations in linear and non-linear optical processes.

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Electronic structure and properties ofCu2O

Cited by 154 publications

References 36 publications

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties ofCu2−δO

Decay and coherence of two-photon excited yellow orthoexcitons inCu2O

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