{"title":"锰氧化物价态的第一性原理描述","authors":"W. C. Mackrodt, E.-A. Williamson","doi":"10.1002/bbpc.199700028","DOIUrl":null,"url":null,"abstract":"<p>First principles periodic Hartree-Fock calculations of Li:MnO, Li<i><sub>x</sub></i>MnO<sub>2</sub> and CaMnO<sub>3</sub> are reported from which direct evidence is presented to indicate that the valence state of Mn remains essentially d<sup>5</sup> throughout the series. The net spin moment on Mn, on the other hand, follows that convential change from ∼5μ<sub>B</sub> to ∼3μ<sub>B</sub> associated with the valence states Mn(II), Mn(III), Mn(IV).</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700028","citationCount":"5","resultStr":"{\"title\":\"First Principles Description of the Valence States in Manganese Oxides\",\"authors\":\"W. C. Mackrodt, E.-A. Williamson\",\"doi\":\"10.1002/bbpc.199700028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>First principles periodic Hartree-Fock calculations of Li:MnO, Li<i><sub>x</sub></i>MnO<sub>2</sub> and CaMnO<sub>3</sub> are reported from which direct evidence is presented to indicate that the valence state of Mn remains essentially d<sup>5</sup> throughout the series. The net spin moment on Mn, on the other hand, follows that convential change from ∼5μ<sub>B</sub> to ∼3μ<sub>B</sub> associated with the valence states Mn(II), Mn(III), Mn(IV).</p>\",\"PeriodicalId\":100156,\"journal\":{\"name\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1002/bbpc.199700028\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700028\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Berichte der Bunsengesellschaft für physikalische Chemie","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700028","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
First Principles Description of the Valence States in Manganese Oxides
First principles periodic Hartree-Fock calculations of Li:MnO, LixMnO2 and CaMnO3 are reported from which direct evidence is presented to indicate that the valence state of Mn remains essentially d5 throughout the series. The net spin moment on Mn, on the other hand, follows that convential change from ∼5μB to ∼3μB associated with the valence states Mn(II), Mn(III), Mn(IV).
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