First-principles studies

Stampfl C, van de Walle C G, Vogel D, Kruger P and Pollmann J 2000 Native defects and impurities in InN First-principles studies using the local-density approximation and self-interaction and relaxation-corrected pseudopotentials Phys. Rev. B 61 R7846-9... 

The detailed first principles study of the three stable polymorphs has been performed recently using the LCAO technique The main drawback of that work is that no cell optimization was performed for anatase or brookite. The energy-volume curves that were used to calculate the bulk modulus, B, and its pressure derivative, B, have been produced by varying the volume with the c/a ratio and fractional atomic coor nates being fixed at experimental values which makes results unreliable. 

M. Sluiter, P.E.A. Turchi, F.I. Pinski and G.M. Stocks, A first-principles study of phase stability in Ni-Al... 

Wang, Y. and Gong, X.G. (2006) First-principles study of interaction of duster Au32 with CO, H2, and O2. Journal of Chemical Physics, 125, 124703-1-124703-12. 

Desai SK, Neurock M. 2003. First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy. Phys Rev B 68 075420. 

Feng YJ, Bohnen KP, Chan CT. 2005. First-principles studies of Au(100)-hex reconstraction in an electrochemical environment. Phys Rev B 72 125401. 

Liu Z-P, Gong X-Q, Kohanoff J, et al. 2003. Catal3dic role of metal oxides in gold-based catalysts A first principles study of CO oxidation on Ti02 supported Au. Phys Rev Lett 91 266102. 

Yu, J., Xiang, Q., and Zhou, M. (2009) Preparation, characterization and visible-light-driven photocatalytic activity of Fe-doped titania nanorods and first-principles study for electronic structures. Applied Catalysis B Environmental,... 

Li T, Bhatia B, and Sholl DS. First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces. J Chem Phys 2004 121 10241-10249. 

Chatteijee, A., Onodera, Y., Ebina, T., and Mizukami, F. 2004. Effect of exchangeable cation on the swelling property of 2 1 dioctahedral smectite—a periodic first principle study. J. Chem. Phys. 120 3414-3424. 

Chatteijee, A., Ebina, T., and Iwasaki, T. 2003. Adsorption structures and energetic of fluoro- and chlorofluorocarbons over faujasite—a first principle study. Stud. Surf. Sci. Catal. 145 371-374. 

First-order instabilities may not only involve the translational motion of atoms confined within contacts, but they may also involve chemical reactions within the confined fluid itself. This has been demonstrated recently in first-principles studies of zinc phosphates, which are found in protective films formed in automobile engines.19,83 Here, we focus on simulations of systems containing phosphate molecules in which pressure-induced chemical reactions lead to hysteresis and energy dissipation. The reactions involving zinc phosphates are discussed below along with other tribochemical reactions. 

A relevant contribution to the presentation of ah initio methods and of their application is a paper by Curtarolo el al. (2005). In the introduction the work by de Fontaine (1994) and the paper by Sluiter et al. (1988) are mentioned which contain full bibliographic references to the ab initio studies on binary and ternary phase stability until that date and, respectively, the earliest complete ah initio computation of a binary phase diagram. Curtarolo et al. (2005) presented the results of a first-principle study for 80 binary systems comparing these data with those contained in experimental compilations. 

K. Miwa, N. Ohba, S. Towata, Y. Nakamori, A. Ztittel, S. Orimo, First-principles study on thermodynamical stability of metal borohydrides Aluminum borohydride A1(BH )2 , J. Alloys Compd. 446-447 (2007) 310-314. 

Song, Y. Singh, R. Guo, Z. X. A First-Principles Study of the Electronic Structure and Stability of a Lithium Aluminum Hydride for Hydrogen Storage. J. Phys. Chem. B 2006, no, 6906-6910. 

Based on the first-principles study of helium adsorption on metals (Zaremba and Kohn, 1977), Esbjerg and Nprskov (1980) made an important observation. Because the He atom is very tight (with a radius about 1 A), the surface electron density of the sample does not vary much within the volume of the He atom. Therefore, the interaction energy should be determined by the electron density of the sample at the location of the He nucleus. A calculation of the interaction of a He atom with a homogeneous electron distribution results in an explicit relation between the He scattering potential V r) and the local electron density p(r). For He atoms with kinetic energy smaller than 0.1 eV, Esbjerg and Nprskov (1980) obtained... 

Silvestrelli, P. L., Pulci, O., Palummo, M., Del Sole, R. and Ancilotto, F. First-principles study of acetylene adsorption on Si(100) The end-bridge structure. Physical Review 68, 235306... 

T.N. Rescigno, W. Vanrose, D.A. Homer, F. Martin, C.W. McCurdy, First principles study of double photoionization of H2 using exterior complex scaling, J. Electron Spectros. Relat. Phenom. 161 (2007) 85. 

In this paper we present a comprehensive first-principles study of the structural, electronic and optical properties of undoped and doped Si nanosystems. The aim is to investigate, in a systematic way, their structural, electronic and stability properties as a function of dimensionality and size, as well as pointing out the main changes induced by the nanostructure excitation. A comparison between the results obtained using different Density Functional Theory based methods will be presented. We will report results concerning two-dimensional, one-dimensional and zero-dimensional systems. In particular the absorption and emission spectra and the effects induced by the creation of an electron-hole pair are calculated and discussed in detail, including many-body effects. 

Painter, G.S., Becher, P.F., Shelton, W.A., Satet, R.L. and Hoffmann, M.J., (2004), First-principles study of rare-earth effects on grain growth and microstructure in P-Si3N4 ceramics , Phys. Rev. B, 70, article 144108. 

Udomvech A, Kerdcharoen T, Osotchan T. First principles study of Li and Li+ adsorbed on carbon nanotube Variation of tubule diameter and length. Chem Phys Lett 2005 406 161-166. 

A FIRST-PRINCIPLES STUDY OF HYDROGEN DISSOLUTION IN VARIOUS METALS AND PALLADIUM-SILVER ALLOYS... 

Electronic Structures of ATi03 Perovskite Oxides (A = Ba, Sr, and Pb) Comparative First-Principles Study... 

Fukasaku, K., Takeda, K., and Shiraishi, K. (1998). First-principles study on electronic stmc-tures of protein nanotubes. J. Phys. Soc. Jpn., 67, 3751-3760. 

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