Publications with the keyword "first-principles calculations"

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R. MacHado, M. Sepliarsky, and M. Stachiotti
Temperature-driven phase transitions in SrBi2Ta 2O9 from first-principles calculations
Applied Physics Letters (cited By 11), 93(24), 2008
lithium batteries solid state physics tantalum aurivillius compounds dielectric responses first-principles calculations intermediate phasis nonpolar paraelectric phase transition sequences powerful tools shell models phase transitions
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J. Lasave, S. Koval, N. Dalal, and R. Migoni
First-principles determination of Slater and Takagi defect properties in KDP
Ferroelectrics (cited By 0), 333, 47-56, 2006
crystal defects crystals electron energy levels electronic structure estimation lattice constants phase transitions shrinkage defect energy first-principles calculations formation energy kdp takagi defect ferroelectric materials
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S. Koval, J. Kohanoff, and R. Migoni
On the relevance of tunneling for the isotope effect in KDP
Ferroelectrics (cited By 5), 268, 239-244, 2002
electric charge electron tunneling ferroelectricity hydrogen bonds isotopes oxygen polarization protons acceptors ferroelectric first-principles calculations kh 2 po 4 (kdp) potassium compounds
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