First-principles study of Zintl aluminide SrAl2
نویسندگان
چکیده
منابع مشابه
First - Principles Study Of
Rights: © 1992 American Physical Society (APS). This is the accepted version of the following article: Alatalo, M. & Puska, M. J. & Nieminen, Risto M. 1992. First-principles study of He in Si. Physical Review B. Volume 46, Issue 19. 12806-12809. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.46.12806, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/Phy...
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Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin transitions on the dynamics of this system from first principles. For this purpose the motion on two distinct potential-energy surfaces associated to different spin...
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15 صفحه اولFirst Principles Study of Intein Reaction Mechanisms
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Cheng Gong, Geunsik Lee, Bin Shan, Eric M. Vogel, Robert M. Wallace, and Kyeongjae Cho Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080, USA Department of Electrical Engineering, The University of Texas at Dallas, Richardson, Texas 75080, USA Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080, USA Departme...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.85.195462