Matches in SemOpenAlex for { <https://semopenalex.org/work/W1521330896> ?p ?o ?g. }
- W1521330896 abstract "Using first-principles density functional calculations, LiNiO2-related cathode materials are studied. It is found that in contrast to previous studies, the hole state in Li doped NiO shows predominately Ni character and is accompanied by a local Jahn-Teller distortion. We show that this is consistent with experiments. A new potential ground state LiNiO2 cell is found in which charge disproportionation Ni3+Ni2++Ni4+ occurs. However another cell in which the Jahn-Teller distortions of Ni3+ octahedral are in a zigzag ordering, is close in energy. Therefore we suggest that in real LiNiO2 samples, the two phases coexist. This explains the absence of long range ordering in LiNiO2.Rock-salt LiMO2 compounds crystallise in three different structures depending on the cation ordering. We show that this cannot be explained by the size effect and propose that the exchange interaction between M ions is responsible for the ordering. Both size difference between Li and M and the exchange interaction between nearest-neighbouring M ions favour the layered structure, whereas the exchange interaction between second-nearest-neighbouring M ions destabilises the layered structure. The defect formation energies are low in LiNiO2, consistent with the difficulty to synthesise truly stoichiometric LiNiO2. The tendency for Ni to be present in the Li layers can be explained by super-exchange interactions. Therefore with Co substitution for Ni, the nonmagnetic Co ions screen these interactions and destabilise the presence of Ni in the Li layer. The same effect is found with Al substitution from our calculations. We also show why substitution of Ni by Mn increases the concentration of the interlayer mixing defects worse compared to LiNiO2. In addition, a correlation between the oxygen charge and the defect formation of oxygen vacancy is found. It appears that the lower the effective oxygen charge, the smaller the defect formation energy." @default.
- W1521330896 created "2016-06-24" @default.
- W1521330896 creator A5007542523 @default.
- W1521330896 date "2012-01-01" @default.
- W1521330896 modified "2023-09-26" @default.
- W1521330896 title "Simulations for new battery materials" @default.
- W1521330896 cites W1498830122 @default.
- W1521330896 cites W1523574199 @default.
- W1521330896 cites W1544171083 @default.
- W1521330896 cites W1597773817 @default.
- W1521330896 cites W1638209174 @default.
- W1521330896 cites W1638325737 @default.
- W1521330896 cites W1812497569 @default.
- W1521330896 cites W1963899178 @default.
- W1521330896 cites W1966360584 @default.
- W1521330896 cites W1970127494 @default.
- W1521330896 cites W1971195080 @default.
- W1521330896 cites W1977165919 @default.
- W1521330896 cites W1979544533 @default.
- W1521330896 cites W1980584082 @default.
- W1521330896 cites W1982126176 @default.
- W1521330896 cites W1982234981 @default.
- W1521330896 cites W1982822337 @default.
- W1521330896 cites W1984175482 @default.
- W1521330896 cites W1985786341 @default.
- W1521330896 cites W1986211266 @default.
- W1521330896 cites W1986731219 @default.
- W1521330896 cites W1988729454 @default.
- W1521330896 cites W1989884081 @default.
- W1521330896 cites W1990729378 @default.
- W1521330896 cites W1990890359 @default.
- W1521330896 cites W1993152512 @default.
- W1521330896 cites W1994880295 @default.
- W1521330896 cites W1997206245 @default.
- W1521330896 cites W1998506176 @default.
- W1521330896 cites W1999974661 @default.
- W1521330896 cites W2000599606 @default.
- W1521330896 cites W2001577802 @default.
- W1521330896 cites W2002484561 @default.
- W1521330896 cites W2006969882 @default.
- W1521330896 cites W2010116078 @default.
- W1521330896 cites W2010785223 @default.
- W1521330896 cites W2011619816 @default.
- W1521330896 cites W2011871529 @default.
- W1521330896 cites W2018082065 @default.
- W1521330896 cites W2018815911 @default.
- W1521330896 cites W2019111258 @default.
- W1521330896 cites W2019215367 @default.
- W1521330896 cites W2022085321 @default.
- W1521330896 cites W2025811595 @default.
- W1521330896 cites W2026907619 @default.
- W1521330896 cites W2027050386 @default.
- W1521330896 cites W2027378890 @default.
- W1521330896 cites W2029805428 @default.
- W1521330896 cites W2032551484 @default.
- W1521330896 cites W2033431655 @default.
- W1521330896 cites W2036113194 @default.
- W1521330896 cites W2037707464 @default.
- W1521330896 cites W2039837568 @default.
- W1521330896 cites W2046102153 @default.
- W1521330896 cites W2048181870 @default.
- W1521330896 cites W2049079467 @default.
- W1521330896 cites W2052699896 @default.
- W1521330896 cites W2055533640 @default.
- W1521330896 cites W2060937228 @default.
- W1521330896 cites W2061992058 @default.
- W1521330896 cites W2062317107 @default.
- W1521330896 cites W2064152795 @default.
- W1521330896 cites W2064300447 @default.
- W1521330896 cites W2064460156 @default.
- W1521330896 cites W2069313223 @default.
- W1521330896 cites W2070582812 @default.
- W1521330896 cites W2077580802 @default.
- W1521330896 cites W2080400224 @default.
- W1521330896 cites W2081941760 @default.
- W1521330896 cites W2083222334 @default.
- W1521330896 cites W2084765931 @default.
- W1521330896 cites W2085093563 @default.
- W1521330896 cites W2088844488 @default.
- W1521330896 cites W2089739826 @default.
- W1521330896 cites W2089884958 @default.
- W1521330896 cites W2092098411 @default.
- W1521330896 cites W2093065751 @default.
- W1521330896 cites W2093164326 @default.
- W1521330896 cites W2093379693 @default.
- W1521330896 cites W2098432400 @default.
- W1521330896 cites W2101050475 @default.
- W1521330896 cites W2109169490 @default.
- W1521330896 cites W2115878464 @default.
- W1521330896 cites W2117054915 @default.
- W1521330896 cites W2146061884 @default.
- W1521330896 cites W2149145542 @default.
- W1521330896 cites W2150687058 @default.
- W1521330896 cites W2167590372 @default.
- W1521330896 cites W2185014566 @default.
- W1521330896 cites W2949545727 @default.
- W1521330896 cites W2995727512 @default.
- W1521330896 cites W580682709 @default.
- W1521330896 hasPublicationYear "2012" @default.
- W1521330896 type Work @default.