Wannier functions and chemical bonding in a slab model: MgO (001) and TiO2 (110) surfaces
作者： R. A. Evarestov , V. P. Smirnov , D. E. Usvyat
DOI: 10.1002/QUA.20407
关键词:
摘要: For the first time Wannier functions are generated for systems with two-dimensional periodicity (slabs) and used surface charge distribution analysis. It is suggested to use bulk estimate slab thickness, needed convergence of results. The (001)-surface MgO (110)-surface TiO2 crystals studied. population analysis MgO, based on Wannier-type atomic orbitals (WTAOs), demonstrates a purely ionic nature chemical bonding studied crystalline surface. WTAOs method gives mixed ionic-covalent type covalent component at being larger than inside slab. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem,
harvard.edu
sci-hub.se 参考文章(22)
I. Mayer, On bond orders and valences in the Ab initio quantum chemical theory International Journal of Quantum Chemistry. ,vol. 29, pp. 73- 84 ,(1986) , 10.1002/QUA.560290108
P. Reinhardt, B. A. Hess, ELECTRONIC AND GEOMETRICAL STRUCTURE OF RUTILE SURFACES Physical Review B. ,vol. 50, pp. 12015- 12024 ,(1994) , 10.1103/PHYSREVB.50.12015
Claudio M. Zicovich-Wilson, Roberto Dovesi, Victor R. Saunders, A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations Journal of Chemical Physics. ,vol. 115, pp. 9708- 9719 ,(2001) , 10.1063/1.1415745
N. M. Harrison, X.-G. Wang, J. Muscat, M. Scheffler, The influence of soft vibrational modes on our understanding of oxide surface structure Faraday Discussions. ,vol. 114, pp. 305- 312 ,(1999) , 10.1039/A906386B
R. A. Evarestov, A. V. Bandura, Hartree–Fock calculations of electronic structure of (110)-surface of rutile TiO2: Comparison of single (2D) and periodic (3D) slab models International Journal of Quantum Chemistry. ,vol. 96, pp. 282- 291 ,(2004) , 10.1002/QUA.10764
B. Sporkmann, H. Bross, Calculation of Wannier functions for fcc transition metals by Fourier transformation of Bloch functions. Physical Review B. ,vol. 49, pp. 10869- 10876 ,(1994) , 10.1103/PHYSREVB.49.10869
R. A. Evarestov, A. V. Bandura, HF and DFT calculations of MgO surface energy and electrostatic potential using two‐ and three‐periodic models International Journal of Quantum Chemistry. ,vol. 100, pp. 452- 459 ,(2004) , 10.1002/QUA.20188
W. Kohn, Construction of Wannier Functions and Applications to Energy Bands Physical Review B. ,vol. 7, pp. 4388- 4398 ,(1973) , 10.1103/PHYSREVB.7.4388
Hendrik J. Monkhorst, James D. Pack, Special points for Brillouin-zone integrations Physical Review B. ,vol. 13, pp. 5188- 5192 ,(1976) , 10.1103/PHYSREVB.13.5188
R.A Evarestov, V.P Smirnov, D.E Usvyat, Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions Solid State Communications. ,vol. 127, pp. 423- 426 ,(2003) , 10.1016/S0038-1098(03)00453-8