Electronic structure ofCaCuO2from the B3LYP hybrid density functional
نویسندگان
چکیده
منابع مشابه
Electronic Structure: Density Functional Theory
Density functional theory (DFT) is a successful theory to calculate the electronic structure of atoms, molecules, and solids. Its goal is the quantitative understanding of materials properties from the fundamental laws of quantum mechanics. Traditional electronic structure methods attempt to find approximate solutions to the Schrödinger equation of N interacting electrons moving in an external,...
متن کاملDensity Functional Theory of Electronic Structure
Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function Ψ(r1,r2,r3,...). Having been widely used for over 30 years by physicists working on the electronic structure of solids, surfaces, defects, etc., it has more recently also become popular with theoretical and computat...
متن کاملThe electronic structure of liquid water within density-functional theory.
In the last decade, computational studies of liquid water have mostly concentrated on ground-state properties. However, recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and x-ray spectra requires accurate theoretical models of excited electronic states, not only of the ground state. To this end, we investigate the electronic pro...
متن کاملElectronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory
Sergei Piskunov,1,2,* Eckhard Spohr,1 Timo Jacob,3 Eugene A. Kotomin,2,4 and Donald E. Ellis5 1Forschungszentrum Jülich, IEF-3, D-52425 Jülich, Germany 2Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, Riga LV-1063, Latvia 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany 4European Commission Institute for Transuranium Elements...
متن کاملElectronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
D. Muñoz, N. M. Harrison, and F. Illas Department of Chemistry, Imperial College of Science, Technology and Medicine, London SW7 2AZ, United Kingdom Departament de Quı́mica Fı́sica i Centre de Recerca en Quı́mica Teòrica, Universitat de Barcelona i Parc Cientı́fic de Barcelona, C/ Martı́ i Franquès 1, E-08028 Barcelona, Spain ~Received 26 March 2003; revised manuscript received 21 July 2003; publish...
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: 2004
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.69.132502