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In contrast to previous reports, it was found that the native defects in HfO<jats:sub>2<\/jats:sub> could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between the cobalt substitutions is favorable in various configurations. We found that the FM coupling is mediated by the threefold\u2010coordinated oxygen atoms in monoclinic HfO<jats:sub>2<\/jats:sub> and could be further enhanced in electron\u2010rich condition. \u00a9 2010 Wiley Periodicals, Inc. J Comput Chem, 2011<\/jats:p>","DOI":"10.1002\/jcc.21711","type":"journal-article","created":{"date-parts":[[2010,12,16]],"date-time":"2010-12-16T11:16:44Z","timestamp":1292498204000},"page":"1298-1302","source":"Crossref","is-referenced-by-count":8,"title":["Effect of native defects and Co doping on ferromagnetism in HfO<sub>2<\/sub>: First\u2010principles calculations"],"prefix":"10.1002","volume":"32","author":[{"given":"Chong","family":"Han","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shi\u2010Shen","family":"Yan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xue\u2010Ling","family":"Lin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shu\u2010Jun","family":"Hu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ming\u2010Wen","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xin\u2010Xin","family":"Yao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yan\u2010Xue","family":"Chen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guo\u2010Lei","family":"Liu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Liang\u2010Mo","family":"Mei","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2010,12,16]]},"reference":[{"key":"e_1_2_5_2_2","doi-asserted-by":"publisher","DOI":"10.1038\/430630a"},{"key":"e_1_2_5_3_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.72.024450"},{"key":"e_1_2_5_4_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2236105"},{"key":"e_1_2_5_5_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.73.132404"},{"key":"e_1_2_5_6_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.94.217205"},{"key":"e_1_2_5_7_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.73.132410"},{"key":"e_1_2_5_8_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2146057"},{"key":"e_1_2_5_9_2","first-page":"486206","volume":"19","author":"Hadacek N.","year":"2007","journal-title":"J Phys: Condens Matter"},{"key":"e_1_2_5_10_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.75.104112"},{"key":"e_1_2_5_11_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2190909"},{"key":"e_1_2_5_12_2","doi-asserted-by":"crossref","first-page":"082504","DOI":"10.1063\/1.2773746","volume":"91","author":"Chang Y. 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