First-principles and semiempirical calculations forFcenters inKNbO3
نویسندگان
چکیده
منابع مشابه
First Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
متن کامل/?-cyclodextrine and Water: Semiempirical Calculations
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
متن کاملFirst-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
The linear muffin-tin-orbital method based on the density-functional theory and the semi-empirical method of the Intermediate Neglect of the Differential Overlap based on the Hartree–Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect...
متن کاملAmmonia synthesis from first-principles calculations.
The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...
متن کاملFirst principles calculations of monolayer compressibilities
We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density. Comparison is made with previous results obtained using more simplified models. The present results represent an improvement concerning the calculated compressibilit...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 1997
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.56.8599