Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078917604> ?p ?o ?g. }
- W2078917604 abstract "The ability of different periodic density functional theory-based methods to correctly describe the electronic structure and magnetic properties of ${text{La}}_{2}{text{CuO}}_{4}$, ${text{Ca}}_{2}{text{CuO}}_{2}{text{Cl}}_{2}$, ${text{Sr}}_{2}{text{CuO}}_{2}{text{F}}_{2}$, and ${text{Sr}}_{2}{text{CuO}}_{2}{text{Cl}}_{2}$ as representative of simple monolayered high-${T}_{c}$ superconducting cuprate parent compounds is explored. Plane waves (PW) and atomic Gaussian-type orbitals (GTO) have been used to represent the electron density of the systems. It is shown that (i) for a given exchange-correlation potential, both PW and GTO basis sets provide an equivalent description; (ii) standard local density approximation (LDA) and generalized gradient approximation (GGA) methods predict an incorrect metallic ground state with a very poor spin density at Cu sites which is in contradiction to experimental evidence showing that these systems behave as charge transfer antiferromagnetic insulators with spin density localized mainly at the Cu sites; (iii) the introduction of an empirical on-site Hubbard term correction on the $text{Cu}(3d)$ levels using the $text{LDA}+U$ approach remedies some of the deficiencies of LDA and GGA (better spin localization and antiferromagnetic insulating ground state) but is not able to describe the charge-transfer nature of the insulating gap; and (iv) hybrid functionals including $20--25text{ }mathrm{%}$ of nonlocal Fock exchange provide a satisfactory picture of the electronic structure of these materials including a proper description of the charge-transfer antiferromagnetic character of these materials and provide reliable estimates of the band gap and magnetic coupling constant." @default.
- W2078917604 created "2016-06-24" @default.
- W2078917604 creator A5012273051 @default.
- W2078917604 creator A5031729293 @default.
- W2078917604 creator A5039957136 @default.
- W2078917604 date "2010-05-28" @default.
- W2078917604 modified "2023-09-25" @default.
- W2078917604 title "Electronic structure of single-layered undoped cuprates from hybrid density functional theory" @default.
- W2078917604 cites W1485300768 @default.
- W2078917604 cites W1528301293 @default.
- W2078917604 cites W1535155061 @default.
- W2078917604 cites W1556627450 @default.
- W2078917604 cites W1569210998 @default.
- W2078917604 cites W1581846678 @default.
- W2078917604 cites W1582252665 @default.
- W2078917604 cites W1585843677 @default.
- W2078917604 cites W1640829374 @default.
- W2078917604 cites W1649682990 @default.
- W2078917604 cites W1652822829 @default.
- W2078917604 cites W1659133112 @default.
- W2078917604 cites W1666823642 @default.
- W2078917604 cites W1756414480 @default.
- W2078917604 cites W1814553026 @default.
- W2078917604 cites W1960667724 @default.
- W2078917604 cites W1964544471 @default.
- W2078917604 cites W1966742216 @default.
- W2078917604 cites W1968241508 @default.
- W2078917604 cites W1968426044 @default.
- W2078917604 cites W1969631315 @default.
- W2078917604 cites W1970127494 @default.
- W2078917604 cites W1973171306 @default.
- W2078917604 cites W1977700257 @default.
- W2078917604 cites W1978206614 @default.
- W2078917604 cites W1979173868 @default.
- W2078917604 cites W1979544533 @default.
- W2078917604 cites W1979918936 @default.
- W2078917604 cites W1984834960 @default.
- W2078917604 cites W1998506176 @default.
- W2078917604 cites W1999332011 @default.
- W2078917604 cites W2000500972 @default.
- W2078917604 cites W2002304228 @default.
- W2078917604 cites W2003723751 @default.
- W2078917604 cites W2003996354 @default.
- W2078917604 cites W2007395042 @default.
- W2078917604 cites W2008423326 @default.
- W2078917604 cites W2010945419 @default.
- W2078917604 cites W2011404653 @default.
- W2078917604 cites W2023271753 @default.
- W2078917604 cites W2028460496 @default.
- W2078917604 cites W2031002017 @default.
- W2078917604 cites W2032551484 @default.
- W2078917604 cites W2033665710 @default.
- W2078917604 cites W2038533471 @default.
- W2078917604 cites W2039081246 @default.
- W2078917604 cites W2045262373 @default.
- W2078917604 cites W2048385696 @default.
- W2078917604 cites W2049453661 @default.
- W2078917604 cites W2049681700 @default.
- W2078917604 cites W2052637367 @default.
- W2078917604 cites W2054704030 @default.
- W2078917604 cites W2056200009 @default.
- W2078917604 cites W2058753690 @default.
- W2078917604 cites W2059746804 @default.
- W2078917604 cites W2066637611 @default.
- W2078917604 cites W2066764094 @default.
- W2078917604 cites W2068617439 @default.
- W2078917604 cites W2071965345 @default.
- W2078917604 cites W2075730711 @default.
- W2078917604 cites W2076462975 @default.
- W2078917604 cites W2077528747 @default.
- W2078917604 cites W2078864475 @default.
- W2078917604 cites W2079245444 @default.
- W2078917604 cites W2085093563 @default.
- W2078917604 cites W2086398752 @default.
- W2078917604 cites W2087313150 @default.
- W2078917604 cites W2094931983 @default.
- W2078917604 cites W2097107804 @default.
- W2078917604 cites W2106477183 @default.
- W2078917604 cites W2110848391 @default.
- W2078917604 cites W2122069681 @default.
- W2078917604 cites W2123570538 @default.
- W2078917604 cites W2139284470 @default.
- W2078917604 cites W2143981217 @default.
- W2078917604 cites W2148284063 @default.
- W2078917604 cites W2156185777 @default.
- W2078917604 cites W2158899136 @default.
- W2078917604 cites W2162559310 @default.
- W2078917604 cites W2953374861 @default.
- W2078917604 cites W2972979333 @default.
- W2078917604 cites W3100151406 @default.
- W2078917604 cites W3105230759 @default.
- W2078917604 cites W3206606417 @default.
- W2078917604 cites W4238885544 @default.
- W2078917604 cites W56216506 @default.
- W2078917604 doi "https://doi.org/10.1103/physrevb.81.205123" @default.
- W2078917604 hasPublicationYear "2010" @default.
- W2078917604 type Work @default.
- W2078917604 sameAs 2078917604 @default.
- W2078917604 citedByCount "34" @default.
- W2078917604 countsByYear W20789176042012 @default.