๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Semi-empirical simulations of surface relaxation for perovskite titanates

โœ Scribed by E Heifets; E.A Kotomin; J Maier

Book ID
117215023
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
581 KB
Volume
462
Category
Article
ISSN
0039-6028

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Semi-Empirical Hartree-Fock Simulations
Semi-Empirical Hartree-Fock Simulations of Lattice Relaxation and Effective Interactions in Li-Doped KTaO3
โœ R. I. Eglitis; R. I. Eglitis; A. V. Postnikov; G. Borstel ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 160 KB

As an extension of our previous study of a single Li impurity in KTaO 3 , we applied the semiempirical method of the intermediate neglect of differential overlap (INDO) based on the Hartree-Fock formalism for the study of interaction between Li impurities in KTaO 3 . The calculations have been done

Semi-empirical calculation of potential
Semi-empirical calculation of potential surface for polyatomic systems
โœ Noboru Tanaka ๐Ÿ“‚ Article ๐Ÿ“… 1978 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 195 KB

Potential energy formula of polyatomic systems include many multiple exchange integrals. These multiple exchange mtegrals can be decomposed into 'diatomic" integrals by using the Mulhken approximation. The potential surface can then be calculated numerically. The result of this work applied to the H