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【原创】几个物理问题的简介及其原始文章罗列
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更多请访问博客：http://blog.tianya.cn/blogger/vi ... =1&nid=88888888 （一）small polaron theory and its application in impurity diffusion In some systems, there exist polarons during transport due to the strong electron-phonon coupling, which trend to bound the electron around certain site. Whether the polaron is large polaron or small polaron is judged from the size of the localization of the electron wavefunction. T. Holstein had studied the diffusion behavior of small polaron in detail in 1959: (1)Annals of Physics (New York) 8 (1959), 325. (2)Annals of Physics (New York) 8 (1959), 725. The physics of the phonon assisted atomic diffusion in solid is the same as the physics of small polaron diffusion. C. P. Flynn and A. M. Stoneham in 1970 and D. Emin, M. I. Baskes and W. D. Wilson had applied the small-polaronic theory to light interstitials in metals: (1)C. P. Flynn, and A. M. Stoneham, Phys. Rev. B 1, 3966 (1970). (2)D. Emin, M. I. Baskes and W. D. Wilson, Phys. Rev. Lett. 42, 791 (1979). Afterwards, P. G. Sundell et al. studied a lot on the diffusion of hydrogen in solids and surfaces: (1)P. G. Sundell and G. Wahnstron, Phys. Rev. Lett. 92, 155901 (2004). (2)P. G. Sundell and G. Wahnstron, Phys. Rev. B 70, R081403 (2004). (3)P. G. Sundell and G. Wahnstron, Phys. Rev. B 70, 224301 (2004). (4)B. Bhatia and D. S. Sholl, Phys. Rev. B 72, 224302 (2005). (5)P. G. Sundell et al., Phys. Rev. B 76, 094301 (2007). There are a lot of information within these papers and the references therein. （二）non-collinear spin polarization in DFT calculations Excellent reference papers: (1) U. von Barth and L. Hedin, J. Phys. C: Solid State Phys., Vol. 5, p1629 (1972) "A local exchange-correlation potential for the spin polarized case: I" (2) U. von Barth, Phys. Rev. A, vol. 20, p 1693 (1979) "Local-density theory of multiplet structure" (3) J. Kubler et al., J. Phys. F: Met. Phys. vol. 18, p 469-483 (1988) "Density functional theory of non-collinear magnetism" (4) M. C. van Hemert et al., Phys. Rev. Lett., vol. 51, p 1167 (1983) "Ab Initio calculation of the heisenberg exchange interaction between O2 molecular" (5) L. Nordstrom, D. J. Singh, Phys. Rev. Lett. vol. 76, p 4420 (1996) "Noncollinear Intra-atomic magnetism" (6) T. Oda, et al., Phys. Rev. Lett. vol. 80, p 3622 (1998) "Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters" (7) R. Gebauer et al., Phys. Rev. B vol. 61, p 6145 (2000) "Noncollinear spin polarization from frustrated antiferromagnetism: A possible scenario for molecular oxygen at high pressure" (8) D. Hobbs et al., Phys. Rev. B vol. 62, p 11556 (2000) "Fully unconstrained noncollinear magnetism within the projector augmented-wave method" （三）simulating chemical reactions by DFT (1) Searching the reaction pathways and transition states Nudged elastic band method could be used. References: i) G. Henkelman and H. Jonsson, "A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives", Journal of Chemical Physics, volume 111, number 15, page 7010-7022 (1999) ii) G. Henkelman, B. P. Uberuage, "A climbing image nudged elastic band method for finding saddle points and minimum energy paths", Journal of Chemical Physics, volume 113, number 22, page 9901-9904 (2000) iii) W. E, W. Ren, and E. V. Eijnden, "String method for the study of rare events", Phys. Rev. B 66, 052301 (2002) iv) Y. Kanai, A. Tilocca, and A. Selloni, "First-principles string molecular dynamics: An efficient approach for finding chemical reaction pathways", Journal of Chemical Physics, volume 121, number 8, page 3359-3367 (2004) v) K. J. Caspersen and E. A. Carter, "Finding transition states for crystalline solid-solid phase transformations", PNAS vol. 102, no. 19, page 6738-6743 (2005) (2) Then standard transition theory should be applied Reference: P. Hanggi, P. Talkner, and M. Borkovec, "Reaction-rate theory: fifty years after Kramers", vol. 62, No. 2, page 251 (1990) |
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