{"title":"La1−xCaxCrO3中反铁磁绝缘体-铁磁半金属-反铁磁金属转变的开始及其微观起源","authors":"Jeel Swami, A. Dixit, B. Tiwari","doi":"10.1002/pssb.202300065","DOIUrl":null,"url":null,"abstract":"The magnetic ground state of LaCrO3 and CaCrO3 solid solution is investigated in the complete miscibility range, that is, La1−xCaxCrO3 with 0 ≤ x ≤ 1 at the interval of x = 0.25 to understand the magnetic phase transitions with Ca substitutional fraction. The density functional theory is used with Hubbard correction to account for Cr exchange interaction. The isostructural La1−xCaxCrO3 system exhibits antiferromagnetic insulator (x = 0, i.e., LaCrO3) to ferromagnetic half metal (x = 0.75, i.e., La0.25Ca0.75CrO3) to antiferromagnetic metal (x = 1, i.e., CaCrO3) phase transitions. Cr changes its oxidation state from 3+ in LaCrO3 to 4+ in CaCrO3, showing both 3+ and 4+ states for intermediate compositions. Interestingly, the introduction of Hubbard energy U and Ca substitution affects Cr–O hybridization, as observed in partial density of states. A compositional phase diagram with magnetic ground state is presented for the La1−xCaxCrO3 (0 ≤ x ≤ 1) system.","PeriodicalId":20107,"journal":{"name":"physica status solidi (b)","volume":"60 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Onset of Antiferromagnetic Insulator‐to‐Ferromagnetic Half Metal‐to‐Antiferromagnetic Metal Transitions in La1−xCaxCrO3 and their Microscopic Origin\",\"authors\":\"Jeel Swami, A. Dixit, B. Tiwari\",\"doi\":\"10.1002/pssb.202300065\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The magnetic ground state of LaCrO3 and CaCrO3 solid solution is investigated in the complete miscibility range, that is, La1−xCaxCrO3 with 0 ≤ x ≤ 1 at the interval of x = 0.25 to understand the magnetic phase transitions with Ca substitutional fraction. The density functional theory is used with Hubbard correction to account for Cr exchange interaction. The isostructural La1−xCaxCrO3 system exhibits antiferromagnetic insulator (x = 0, i.e., LaCrO3) to ferromagnetic half metal (x = 0.75, i.e., La0.25Ca0.75CrO3) to antiferromagnetic metal (x = 1, i.e., CaCrO3) phase transitions. Cr changes its oxidation state from 3+ in LaCrO3 to 4+ in CaCrO3, showing both 3+ and 4+ states for intermediate compositions. Interestingly, the introduction of Hubbard energy U and Ca substitution affects Cr–O hybridization, as observed in partial density of states. A compositional phase diagram with magnetic ground state is presented for the La1−xCaxCrO3 (0 ≤ x ≤ 1) system.\",\"PeriodicalId\":20107,\"journal\":{\"name\":\"physica status solidi (b)\",\"volume\":\"60 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-05-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"physica status solidi (b)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1002/pssb.202300065\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"physica status solidi (b)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/pssb.202300065","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Onset of Antiferromagnetic Insulator‐to‐Ferromagnetic Half Metal‐to‐Antiferromagnetic Metal Transitions in La1−xCaxCrO3 and their Microscopic Origin
The magnetic ground state of LaCrO3 and CaCrO3 solid solution is investigated in the complete miscibility range, that is, La1−xCaxCrO3 with 0 ≤ x ≤ 1 at the interval of x = 0.25 to understand the magnetic phase transitions with Ca substitutional fraction. The density functional theory is used with Hubbard correction to account for Cr exchange interaction. The isostructural La1−xCaxCrO3 system exhibits antiferromagnetic insulator (x = 0, i.e., LaCrO3) to ferromagnetic half metal (x = 0.75, i.e., La0.25Ca0.75CrO3) to antiferromagnetic metal (x = 1, i.e., CaCrO3) phase transitions. Cr changes its oxidation state from 3+ in LaCrO3 to 4+ in CaCrO3, showing both 3+ and 4+ states for intermediate compositions. Interestingly, the introduction of Hubbard energy U and Ca substitution affects Cr–O hybridization, as observed in partial density of states. A compositional phase diagram with magnetic ground state is presented for the La1−xCaxCrO3 (0 ≤ x ≤ 1) system.