# Publications

Found 293 results

“Size and charge effects on the structural stability of LiMO2 (M = transition metal) compounds”, Philosophical Magazine B-Physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties, vol. 77, no. 4, pp. 1039 - 1047, 1998.

, “Thermodynamics of oxides with substitutional disorder: A microscopic model and evaluation of important energy contributions”, Journal of the American Ceramic Society, vol. 81, no. 3, pp. 517 - 525, 1998.

, “Ab initio calculation of the intercalation voltage of lithium transition metal oxide electrodes for rechargeable batteries”, Journal of Power Sources, vol. 68, no. 2, pp. 664 - 668, 1997.

, “Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides”, Physical Review B, vol. 56, no. 3, pp. 1354 - 1365, 1997.

, “Application of first-principles calculations to the design of rechargeable Li-batteries”, Computational Materials Science, vol. 8, no. 1-2, pp. 161 - 169, 1997.

, “Calculation of total energies in multicomponent oxides”, Computational Materials Science, vol. 8, no. 1-2, pp. 142 - 152, 1997.

, “Effect of chemistry and structure on voltage of Li intercalation oxides”, in Solid-State Chemistry of Inorganic Materials, vol. 453, 1997, pp. 233 - 238.

, “First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries”, Journal of the Electrochemical Society, vol. 144, no. 11, pp. 3832 - 3835, 1997.

, “A model to predict ionic disorder and phase diagrams: Application to CaO-MgO, Gd2O3-ZrO2, and to sodium beta ''-alumina”, Journal of Electroceramics, vol. 1, no. 1, pp. 15 - 26, 1997.

, “Pressure-thermodynamic study of grain boundaries: Bi segregation in ZnO”, Acta Materialia, vol. 45, no. 3, pp. 1247 - 1257, 1997.

, “Configuration dependence of the vibrational free energy in substitutional alloys and its effects on phase stability”, in Materials Theory, Simulations, and Parallel Algorithms, vol. 408, 1996, pp. 309 - 314.

, “Contribution of the vibrational free energy to phase stability in substitutional alloys: Methods and trends”, Physical Review B, vol. 53, no. 14, pp. 8993 - 9001, 1996.

, , “A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system”, Journal of the American Ceramic Society, vol. 79, no. 8, pp. 2033 - 2040, 1996.

, “Three-dimensional epitaxy: Thermodynamic stability range of coherent germanium nanocrystallites in silicon host”, in Surface/Interface and Stress Effects in Electronic Materials Nanostructures, vol. 405, 1996, pp. 133 - 138.

, “Three-dimensional epitaxy: Thermodynamic stability range of coherent germanium nanocrystallites in silicon”, Journal of Applied Physics, vol. 79, no. 8, pp. 4132 - 4136, 1996.

, “Tight-binding calculation of formation energies in multicomponent oxides: Application to the MgO-CaO phase diagram”, Physical Review B, vol. 54, no. 2, pp. 805 - 811, 1996.

, “Phase-Diagram and Low-Temperature Behavior of Oxygen Ordering in Yba2cu3oz Using Abinitio Interactions”, Physical Review B, vol. 41, no. 13, pp. 8698 - 8701, 1990.

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