Abstract
We describe recent results proved in [32] in collaboration with G.Panati, concerning a periodic Schrodinger operator and the maximally localized (composite) Wannier functions corresponding to a relevant family of its Bloch bands. More precisely, we discuss the minimization problem for the associated localization functional introduced in [22] and we review some rigorous results about the existence and exponential localization of its minimizers, in dimension d ≤ 3. The proof combines ideas and methods from the Calculus of Variations and the regularity theory for harmonic maps between Riemannian manifolds.
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References
E. I. Blount, Formalism of Band Theory, In: “Solid State Physics”, Scitz, F., Turnbull, D. (eds.), Vol. 13, Academic Press, 1962,305–373.
F. Bethuel and X. M. Zheng, Density of smooth functions between two manifolds in Sobolev spaces, J. Funct. Anal. 80 (1988), 60–75.
Ch. Brouder, G. Panati, M. Calandra, Ch. Mourougane and N. Marzari, Exponential localization of Wannier functions in insulators, Phys. Rev. Lett. 98 (2007), 046402.
S. Campanato, Proprietà di hölderianità di alcune classi di funzioni, Ann. Scuola Norm. Sup. Cl. Sci. 17 (1963), 175–188.
E. Cancs, A. Deleurence and M. Lewin, A new approach to the modeling of local defects in crystals: the reduced Hartree-Fock case, Commun. Math. Phys. 281 (2008), 129–177.
S. Y. Chang, L. Wang and P. Yang, Regularity of harmonic maps, Comm. Pure Appl. Math. 52 (1999), 1099–1111.
J. des Cloizeaux, Energy bands and projection operators in a crystal: Analytic and asymptotic properties, Phys. Rev. 135 (1964), A685–A697.
J. des Cloizeaux, Analytical properties of n-dimensional energy bands and Wannier functions, Phys. Rev. 135 (1964), A698–A707.
R. Coifman, P.-L. Lions, Y. Meyer and S. Semmes, Compensated compactness and Hardy spaces, J. Math. Pures Appl. 72 (1993), 247–286.
B. A. Dubrovin and S. P. Novikov, Ground state of a two-dimensional electron in a periodic magnetic field, Zh. Eksp. Teor. Fiz. 79 (1980), 1006–1016. Translated in Sov. Phys. JETP 52, Vol. 3 (1980) 511–516.
S. Goedecker, Linear scaling electronic structure methods, Rev. Mod. Phys. 71 (1999), 1085–1111.
F. Hang and F. H. Lin, Topology of Sobolev mappings. II, Acta Math. 191 (2003), 55–107.
B. Helffer and J. Sjöstrand, Équation de Schrödinger avec champ magnétique et equation de Harper. In: “Schrödinger operators”, Lecture Notes in Physics 345, Springer, Berlin, 1989, 118–197.
R. Howard and S. W. Wei, Nonexistence of stable harmonic maps to and from certain homogeneous spaces and submanifolds of Euclidean space, Trans. Amer. Math. Soc. 294 (1986), 319–331.
J. Jost, “Riemannian Geometry and Geometric Analysis”, Universitext, Springer, Berlin, 1995.
T. Kato, “Perturbation Theory for Linear Operators”, Springer, Berlin, 1966.
S. Kievelsen, Wannier functions in one-dimensional disordered systems: application to fractionally charged solitons, Phys. Rev. B 26 (1982), 4269–4274.
R. D. King-Smith and D. Vanderbilt, Theory of polarization of crystalline solids, Phys. Rev. B 47 (1993), 1651–1654.
W. Kohn, Analytic properties of bloch waves and Wannier functions, Phys. Rev. 115 (1959), 809.
F. H. Lin and C. Y. Wang, “The Analysis of Harmonic Maps and their Heat Flows”, World Scientific, 2008.
F. H. Lin and C. Y. Wang, Stable stationary harmonic maps to spheres, Acta Math. Sin. (Engl. Ser.) 22 (2006), 319–330.
N. Marzari and D. Vanderbilt, Maximally localized generalized Wannier functions for composite energy bands, Phys. Rev. B 56 (1997), 12847–12865.
N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza and D. Vanderbilt, Maximally localized Wannier functions: Theory and applications, Rev. Mod. Phys. 84 (2012), 1419.
C. B. Morrey, “Multiple Integrals in the Calculus of Variations” Grund. der math. Wissenschaften 130, Springer, New York, 1966.
R. Moser, “Partial Regularity for Harmonic Maps and Related Problems”, World Scientific, 2005.
Y.-S. Lee, M. B. Nardelli and N. Marzari, Band structure and quantum conductance of nanostructures from maximally localized Wannier functions: the case of functionalized carbon nan-otubes, Phys. Rev. Lett. 95 (2005), 076804.
G. Nenciu, Existence of the exponentially localised Wannier functions, Comm. Math. Phys. 91 (1983), 81–85.
G. Nenciu, Dynamics of band electrons in electric and magnetic fields: Rigorous justification of the effective Hamiltonians, Rev. Mod. Phys. 63 (1991), 91–127.
S. P. Novikov, Magnetic Bloch functions and vector bundles. Typical dispersion law and quantum numbers, Sov. Math. Dokl. 23 (1981), 298–303.
G. Panati, H. Spohn and S. Teufel, Effective dynamics for Bloch electrons: Peierls substitution and beyond, Comm. Math. Phys. 242 (2003), 547–578.
G. Panati, Triviality of Bloch and Bloch-Dirac bundles, Ann. Henri Poincaré 8 (2007), 995–1011.
G. Panati and A. Pisante, Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions, Commun. Math. Phys., to appear.
M. Reed and B. Simon, “Methods of Modern Mathematical Physics”, Vol. IV: “Analysis of Operators”, Academic Press, New York, 1978.
R. Resta, Theory of the electric polarization in crystals, Ferro-electrics 136 (1992), 51-75.
L. Simon, “Theorems on Regularity and Singularity of Energy Minimizing Maps”, Lectures in Mathematics ETH Zürich. Birkhäuser, Basel, 1996.
E. Stein, “Harmonic Analysis: Real-variable Methods, Orthogonality, Oscillatory Integrals”, Princeton Mathematical Series, 43. Princeton University Press, Princeton, 1993.
R. Schoen and K. Uhlenbeck, A regularity theory for harmonic maps, J. Differential Geom. 17 (1982), 307–335.
R. Schoen and K. Uhlenbeck, Regularity of minimizing harmonic maps into the sphere, Invent. Math. 78 (1984), 89–100.
K. Uhlenbeck, Harmonic maps into Lie groups: classical solutions of the chiral model, J. Differential Geom. 30 (1989), 1–50.
G. Valli, On the energy spectrum of harmonic 2-spheres in unitary groups, Topology 27 (1988), 129–136.
G. H. Wannier, The structure of electronic excitation levels in insulating crystals, Phys. Rev. 52 (1937), 191–197.
W. Wei, Liouville Theorems for stable harmonic maps into either strongly unstable, or δ-pinched manifolds, Proceedings of Symposia in Pure Mathematic 44 (1986).
Y. L. Xin, “Geometry of Harmonic Maps. Progress in Nonlinear Differential Equations and their Applications”, Vol. 23, Birkhäuser, Boston, 1996.
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Pisante, A. (2013). Maximally localized Wannier functions: existence and exponential localization. In: Chambolle, A., Novaga, M., Valdinoci, E. (eds) Geometric Partial Differential Equations proceedings. CRM Series, vol 15. Edizioni della Normale, Pisa. https://doi.org/10.1007/978-88-7642-473-1_12
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DOI: https://doi.org/10.1007/978-88-7642-473-1_12
Publisher Name: Edizioni della Normale, Pisa
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