Matches in SemOpenAlex for { <https://semopenalex.org/work/W2147647293> ?p ?o ?g. }
- W2147647293 endingPage "1350" @default.
- W2147647293 startingPage "1341" @default.
- W2147647293 abstract "The iron oxides hematite, magnetite, and goethite were studied with density functional theory to establish a consistent set of structures for both the bulk mineral and key surfaces, characterize surface relaxation, and predict and test calculated scanning tunneling microscopy (STM) images. Spinpolarized, plane-wave pseudopotential calculations were carried out on recognized terminations of the hematite (0001) and goethite (010) surfaces and on two terminations of magnetite (111), derived from bulk structures optimized with the same simulation parameters. In the bulk, geometry optimizations having different spin configurations were compared, to find that even without an on-site Coulomb correction, the expected spin states were found to have lowest energy: antiferromagnetic in hematite and goethite and ferrimagnetic in magnetite. However, magnetite shows a conducting minority spin. All four surfaces showed structural relaxation consistent with previous work. The ½-monolayer termination (octahedral and tetrahedral Fe) of magnetite (111) underwent slightly more relaxation than the ¼-monolayer termination, with consequently lower surface energy. A calculated STM image for ¼-monolayer magnetite is compared to an observed image at positive bias and suggests that the tetrahedral Fe dominates the image. STM images are predicted for hematite and goethite to aid interpretation of future experimental work." @default.
- W2147647293 created "2016-06-24" @default.
- W2147647293 creator A5019084754 @default.
- W2147647293 creator A5055890426 @default.
- W2147647293 creator A5064393931 @default.
- W2147647293 creator A5086237085 @default.
- W2147647293 date "2009-10-01" @default.
- W2147647293 modified "2023-09-27" @default.
- W2147647293 title "Bulk and key surface structures of hematite, magnetite, and goethite: A density functional theory study" @default.
- W2147647293 cites W1672014912 @default.
- W2147647293 cites W1762528758 @default.
- W2147647293 cites W1963629072 @default.
- W2147647293 cites W1967972531 @default.
- W2147647293 cites W1971976625 @default.
- W2147647293 cites W1974633961 @default.
- W2147647293 cites W1978546531 @default.
- W2147647293 cites W1979621561 @default.
- W2147647293 cites W1981368803 @default.
- W2147647293 cites W1983053022 @default.
- W2147647293 cites W1993594844 @default.
- W2147647293 cites W1995603136 @default.
- W2147647293 cites W2001469596 @default.
- W2147647293 cites W2008020918 @default.
- W2147647293 cites W2008878531 @default.
- W2147647293 cites W2010011374 @default.
- W2147647293 cites W2010117390 @default.
- W2147647293 cites W2013183108 @default.
- W2147647293 cites W2017186185 @default.
- W2147647293 cites W2028787942 @default.
- W2147647293 cites W2029025852 @default.
- W2147647293 cites W2036113194 @default.
- W2147647293 cites W2040306273 @default.
- W2147647293 cites W2042014422 @default.
- W2147647293 cites W2046502778 @default.
- W2147647293 cites W2048457266 @default.
- W2147647293 cites W2049396777 @default.
- W2147647293 cites W2054393689 @default.
- W2147647293 cites W2056143191 @default.
- W2147647293 cites W2057088446 @default.
- W2147647293 cites W2057970211 @default.
- W2147647293 cites W2060569453 @default.
- W2147647293 cites W2064799220 @default.
- W2147647293 cites W2076340005 @default.
- W2147647293 cites W2077958133 @default.
- W2147647293 cites W2081728451 @default.
- W2147647293 cites W2082319765 @default.
- W2147647293 cites W2084364926 @default.
- W2147647293 cites W2087585288 @default.
- W2147647293 cites W2089464524 @default.
- W2147647293 cites W2093837676 @default.
- W2147647293 cites W2098432400 @default.
- W2147647293 cites W2099935884 @default.
- W2147647293 cites W2106824843 @default.
- W2147647293 cites W2129705933 @default.
- W2147647293 cites W2129874193 @default.
- W2147647293 cites W2131182368 @default.
- W2147647293 cites W2134463107 @default.
- W2147647293 cites W2134694953 @default.
- W2147647293 cites W2143781094 @default.
- W2147647293 cites W2152119941 @default.
- W2147647293 cites W2164513556 @default.
- W2147647293 cites W2166244948 @default.
- W2147647293 cites W2325620268 @default.
- W2147647293 cites W2336746603 @default.
- W2147647293 cites W2980070123 @default.
- W2147647293 cites W3103250498 @default.
- W2147647293 doi "https://doi.org/10.2138/am.2009.3029" @default.
- W2147647293 hasPublicationYear "2009" @default.
- W2147647293 type Work @default.
- W2147647293 sameAs 2147647293 @default.
- W2147647293 citedByCount "47" @default.
- W2147647293 countsByYear W21476472932012 @default.
- W2147647293 countsByYear W21476472932013 @default.
- W2147647293 countsByYear W21476472932014 @default.
- W2147647293 countsByYear W21476472932015 @default.
- W2147647293 countsByYear W21476472932016 @default.
- W2147647293 countsByYear W21476472932017 @default.
- W2147647293 countsByYear W21476472932018 @default.
- W2147647293 countsByYear W21476472932019 @default.
- W2147647293 countsByYear W21476472932020 @default.
- W2147647293 countsByYear W21476472932021 @default.
- W2147647293 countsByYear W21476472932022 @default.
- W2147647293 crossrefType "journal-article" @default.
- W2147647293 hasAuthorship W2147647293A5019084754 @default.
- W2147647293 hasAuthorship W2147647293A5055890426 @default.
- W2147647293 hasAuthorship W2147647293A5064393931 @default.
- W2147647293 hasAuthorship W2147647293A5086237085 @default.
- W2147647293 hasConcept C115260700 @default.
- W2147647293 hasConcept C121332964 @default.
- W2147647293 hasConcept C147597530 @default.
- W2147647293 hasConcept C147789679 @default.
- W2147647293 hasConcept C150394285 @default.
- W2147647293 hasConcept C152365726 @default.
- W2147647293 hasConcept C155355069 @default.
- W2147647293 hasConcept C15744967 @default.
- W2147647293 hasConcept C159467904 @default.
- W2147647293 hasConcept C171250308 @default.
- W2147647293 hasConcept C185592680 @default.