Physical Review Letters · 2008 · 141 citations · 19 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsCrystal StructureMaterials PhysicsAb Initio MethodsCrystallographyElectronic StructureElectronic Structure Of SolidsLattice DynamicsUltrafast OpticsAb Initio CalculationsElectron CrystallographyElectronic Structure TheoryFemtosecond Laser PulsesInterlayer BondingLattice VibrationsTransient StructuresUltrafast Optical Response
We use ultrafast electron crystallography to study structural changes induced in graphite by a femtosecond laser pulse. At moderate fluences of < or =21 mJ/cm2, lattice vibrations are observed to thermalize on a time scale of approximately 8 ps. At higher fluences approaching the damage threshold, lattice vibration amplitudes saturate. Following a marked initial contraction, graphite is driven nonthermally into a transient state with sp3-like character, forming interlayer bonds. Using ab initio density functional calculations, we trace the governing mechanism back to electronic structure changes following the photoexcitation.
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The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation
José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
Natural Sciences, Chemistry, Physics +17
Bonding Changes in Compressed Superhard Graphite
Wendy L. Mao, Ho‐kwang Mao, Peter J. Eng et al. · Science · 2003 · 674 citations
Natural Sciences, Materials Engineering, Materials Science +11