First Principles Thermodynamics Calculations of Atomic Scale Modifications

Atomic-scale structure of the SrTiO3„001...-c„6Ã2... reconstruction: Experiments and first-principles calculations

C. H. Lanier,1,2 A. van de Walle,3 N. Erdman,4 E. Landree,5 O. Warschkow,6 A. Kazimirov,7 K. R. Poeppelmeier,2,8 J. Zegenhagen,9,10 M. Asta,11 and L. D. Marks1,2 1Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA 2Institute for Catalysis in Energy Processes, Northwestern University, Evanston, Illinois 60208, USA 3Engineering and Applied Scie...

Computational Thermodynamics and Phase Transformations : First Principles and Atomistic Calculations of Phase and Alloy Thermodynamics II

Computational Thermodynamics and Phase Transformations: First Principles and Atomistic Calculations of Phase and Alloy Thermodynamics II Sponsored by: The Minerals, Metals and Materials Society, ASM International, TMS Electronic, Magnetic, and Photonic Materials Division, TMS Materials Processing and Manufacturing Division, ASM Materials Science Critical Technology Sector, TMS: Chemistry and Ph...

Large-Scale First-Principles Calculations of Magnetic Nanoparticles

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First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics