Orbital-dependent density functionals: Theory and applications
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journal
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January 2008 |
Quantal Density Functional Theory
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book
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January 2004 |
Inhomogeneous Electron Gas
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journal
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November 1964 |
Self-Consistent Equations Including Exchange and Correlation Effects
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journal
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November 1965 |
Accurate and simple analytic representation of the electron-gas correlation energy
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journal
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June 1992 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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journal
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April 2008 |
Orbital functional for exchange and correlation: self-interaction correction to the local density approximation
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journal
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June 1979 |
Localized and canonical atomic orbitals in self‐interaction corrected local density functional approximation
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journal
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February 1988 |
Band theory and Mott insulators: Hubbard U instead of Stoner I
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journal
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July 1991 |
Exact-exchange-based quasiparticle calculations
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journal
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September 2000 |
All-Electron Self-Consistent Approximation: Application to Si, MnO, and NiO
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journal
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September 2004 |
Adequacy of approximations in theory
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journal
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December 2006 |
Quasiparticle self-consistent method applied to localized electron systems
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journal
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October 2007 |
Self-consistent calculations for semiconductors and insulators
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journal
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June 2007 |
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
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journal
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December 2007 |
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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journal
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November 2005 |
Screened hybrid density functionals applied to solids
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journal
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April 2006 |
Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]
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journal
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December 2006 |
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
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journal
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November 1983 |
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
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journal
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December 2003 |
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold
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journal
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March 1998 |
Fundamental gaps with approximate density functionals: The derivative discontinuity revealed from ensemble considerations
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journal
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May 2014 |
Density Functional Theory
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book
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January 2011 |
Exact Exchange Potential Band-Structure Calculations by the Linear Muffin-Tin Orbital–Atomic-Sphere Approximation Method for Si, Ge, C, and MnO
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journal
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April 1995 |
Exact exchange-potential band-structure calculations by the LMTO-ASA method: MgO and CaO
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journal
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November 1994 |
A simple effective potential for exchange
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journal
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June 2006 |
Band gap calculations with Becke–Johnson exchange potential
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journal
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April 2007 |
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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journal
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June 2009 |
Kohn-Sham potential with discontinuity for band gap materials
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journal
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September 2010 |
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
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journal
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July 2013 |
Exchange-correlation potential with correct asymptotic behavior
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journal
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April 1994 |
Optimized trial wave functions for quantum Monte Carlo calculations
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journal
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April 1988 |
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series
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journal
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November 1994 |
Efficient Band Gap Prediction for Solids
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journal
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November 2010 |
Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory
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journal
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January 1989 |
Quantum-Mechanical interpretation of the local many-body potential of density-functional theory
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journal
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March 1990 |
Accurate determination of band gaps within density functional formalism
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journal
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June 2013 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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journal
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September 1988 |
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
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journal
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March 1985 |
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
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journal
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August 2007 |
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
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journal
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August 2015 |
Koopmans’ condition for density-functional theory
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journal
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September 2010 |
Polaronic hole localization and multiple hole binding of acceptors in oxide wide-gap semiconductors
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journal
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August 2009 |
Testing an excited-state energy density functional and the associated potential with the ionization potential theorem
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journal
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May 2014 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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journal
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August 1980 |
Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
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journal
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April 2008 |
Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional
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journal
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March 2009 |
Merits and limits of the modified Becke-Johnson exchange potential
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journal
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May 2011 |
Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases
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journal
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April 2012 |
On the calculation of the energy of a Bloch wave in a metal
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journal
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August 1947 |
Solution of the Schrödinger Equation in Periodic Lattices with an Application to Metallic Lithium
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journal
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June 1954 |
Linear methods in band theory
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journal
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October 1975 |
A local exchange-correlation potential for the spin polarized case. i
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journal
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July 1972 |
Deviations from piecewise linearity in the solid-state limit with approximate density functionals
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journal
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January 2015 |
Quantum theory of cohesive properties of solids
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journal
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January 1956 |
Exact-exchange density-functional calculations for noble-gas solids
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journal
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January 2004 |
Electron-hole excitations and optical spectra from first principles
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journal
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August 2000 |
Photoemission and inverse photoemission spectroscopy of NiO
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journal
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December 1984 |
Magnitude and Origin of the Band Gap in NiO
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journal
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December 1984 |
Hybrid functionals applied to extended systems
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journal
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January 2008 |
Electron and exciton states in solid rare gases
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journal
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January 1970 |
Systematic calculations of the band structures of the rare-gas crystals neon, argon, krypton, and xenon
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journal
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September 1988 |
Quasiparticle band structure of rocksalt-CdO determined using maximally localized Wannier functions
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journal
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December 2012 |
Valence-band electronic structure of CdO, ZnO, and MgO from x-ray photoemission spectroscopy and quasi-particle-corrected density-functional theory calculations
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journal
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May 2009 |
Quasiparticle Self-Consistent Theory
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journal
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June 2006 |
Quasiparticle band structure of silicon carbide polytypes
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journal
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October 1995 |
Energy Bands of Hexagonal II-VI Semiconductors
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journal
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August 1969 |
Electronic Core Levels of Zinc Chalcogenides
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journal
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December 1970 |
Location of the States in ZnO
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journal
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July 1971 |
Photoemission Studies of Wurtzite Zinc Oxide
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journal
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October 1972 |
Total valence-band densities of states of III-V and II-VI compounds from x-ray photoemission spectroscopy
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journal
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January 1974 |
uv Photoemission Measurements of the Upper d Levels in the IIB-VIA Compounds
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journal
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March 1972 |
A comprehensive review of ZnO materials and devices
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journal
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August 2005 |
Pseudopotential Band Structure of ZnO
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journal
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August 1973 |
An oxygen pseudopotential: Application to the electronic structure of ZnO
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journal
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May 1977 |
Electronic structure of ideal and relaxed surfaces of ZnO: A prototype ionic wurtzite semiconductor and its surface properties
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journal
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December 1981 |
Renormalization scheme for the transfer-matrix method and the surfaces of wurtzite ZnO
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journal
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December 1981 |
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
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journal
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June 2008 |
I-II-V half-Heusler compounds for optoelectronics: Ab initio calculations
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journal
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February 2010 |
Covalent bonding and the nature of band gaps in some half-Heusler compounds
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journal
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February 2006 |
Optical band gap of the filled tetrahedral semiconductor LiZnP
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journal
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April 1988 |
Optical band gap of the filled tetrahedral semiconductor LiZnN
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journal
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February 1994 |
Optical band gap of the ordered filled-tetrahedral semiconductor LiMgP
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journal
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October 1998 |
Growth and band gap of the filled tetrahedral semiconductor LiMgN
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journal
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April 2002 |
Electron Correlations and the Minority-Spin Band Gap in Half-Metallic Heusler Alloys
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journal
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April 2006 |
Half-metallic ferromagnets [Polumetallicheskie ferromagnetiki]
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journal
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January 1994 |
Half-metallic ferromagnets
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journal
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July 1994 |
Spintronics: Fundamentals and applications
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journal
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April 2004 |
The electronic properties of graphene
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journal
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January 2009 |
The rise of graphene
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journal
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March 2007 |
Boron Nitride Nanotubes and Nanosheets
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journal
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May 2010 |
Two-dimensional atomic crystals
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journal
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July 2005 |
The structure of suspended graphene sheets
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journal
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March 2007 |
Free-standing graphene at atomic resolution
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journal
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September 2008 |
Graphene Analogues of BN: Novel Synthesis and Properties
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journal
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February 2010 |
The Band Theory of Graphite
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journal
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May 1947 |
Quasiparticle band structure of bulk hexagonal boron nitride and related systems
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journal
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March 1995 |
The electrical resistivity of boron nitride over the temperature range 700 degrees C to 1400 degrees C
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journal
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July 1982 |
Isothermal compression of hexagonal graphite-like boron nitride up to 12 GPa
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journal
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October 1995 |
Energy bands and optical properties of hexagonal boron nitride and graphite
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journal
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November 1969 |
The optical properties of thin boron nitride films
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journal
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February 1972 |