J Opt Soc Am A Opt Image Sci Vis
October 2023
J Phys Condens Matter
January 2020
We have carried out density-functional theory (DFT) calculations for the chromium pnictide BaCrP, which is structurally analogous to BaFeAs, a parent compound for iron-pnictide superconductors. Evolutionary methods combined with DFT predict that the chromium analog has the same crystal structure as the latter. DFT also predicts Néel antiferromagnetic order on the chromium sites.
View Article and Find Full Text PDFWe report the results of density functional theory (DFT) studies on the formation of the complex H1--Cu2+-H1- consisting of two deprotonated hydroxypyridone ligands (H1-) and a Cu2+ ion. We compare the total energies of three possible structures with different symmetries and show that the structure with plane reflection symmetry has the lowest energy. The electronic structure of the periodic extended DNA-like double helix consisting of stacked H1--Cu2+-H1- units is then calculated within the density functional method, and the double helix is found to be an insulating ferromagnet.
View Article and Find Full Text PDFPhys Rev B Condens Matter
October 1993
Phys Rev B Condens Matter
March 1992
Phys Rev B Condens Matter
February 1992
Phys Rev B Condens Matter
November 1991
Phys Rev B Condens Matter
December 1986
Phys Rev B Condens Matter
September 1986
Phys Rev B Condens Matter
April 1986