{"title":"蒙特卡罗方法研究了(1−x) BiFeO3-xPbFe1/2Sb1/2O3固溶体中的磁相变","authors":"A.V. Motseyko , A.V. Pushkarev , N.M. Olekhnovich , Y.V. Radyush , N.V. Ter-Oganessian","doi":"10.1016/j.commatsci.2025.113860","DOIUrl":null,"url":null,"abstract":"<div><div>Bismuth ferrite (BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, BFO) and its solid solutions are promising multiferroic materials with both magnetic and ferroelectric orderings. One such solid solution is <span><math><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></math></span>BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> – <span><math><mi>x</mi></math></span>PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<sub>3</sub> (PFS) is also considered multiferroic, exhibiting a high peak in the dielectric constant at 190 K and electric polarization loops below this temperature. However, the magnetic properties and the ground state of PFS remain subjects of debate. The magnetic behaviour is arguably further complicated by its strong tendency to form cation-ordered structures. In this study, we investigate the magnetism in the <span><math><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></math></span>BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> – <span><math><mi>x</mi></math></span>PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> solid solutions using the Monte Carlo method. The evolution of the magnetic phase transition temperature and of the type of magnetic ordering with varying PFS concentration is examined. We consider different scenarios of Fe<span><math><mo>−</mo></math></span>Sb atomic ordering: disordered, clustered, or with varying degrees of ordering, and build phase diagrams providing insights into the magnetism of these solid solutions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"253 ","pages":"Article 113860"},"PeriodicalIF":3.1000,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Magnetic phase transitions in (1−x)BiFeO3–xPbFe1/2Sb1/2O3 solid solutions studied by the Monte Carlo method\",\"authors\":\"A.V. Motseyko , A.V. Pushkarev , N.M. Olekhnovich , Y.V. Radyush , N.V. Ter-Oganessian\",\"doi\":\"10.1016/j.commatsci.2025.113860\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Bismuth ferrite (BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, BFO) and its solid solutions are promising multiferroic materials with both magnetic and ferroelectric orderings. One such solid solution is <span><math><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></math></span>BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> – <span><math><mi>x</mi></math></span>PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<sub>3</sub> (PFS) is also considered multiferroic, exhibiting a high peak in the dielectric constant at 190 K and electric polarization loops below this temperature. However, the magnetic properties and the ground state of PFS remain subjects of debate. The magnetic behaviour is arguably further complicated by its strong tendency to form cation-ordered structures. In this study, we investigate the magnetism in the <span><math><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></math></span>BiFeO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> – <span><math><mi>x</mi></math></span>PbFe<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>Sb<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> solid solutions using the Monte Carlo method. The evolution of the magnetic phase transition temperature and of the type of magnetic ordering with varying PFS concentration is examined. We consider different scenarios of Fe<span><math><mo>−</mo></math></span>Sb atomic ordering: disordered, clustered, or with varying degrees of ordering, and build phase diagrams providing insights into the magnetism of these solid solutions.</div></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":\"253 \",\"pages\":\"Article 113860\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2025-04-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025625002034\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025625002034","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Magnetic phase transitions in (1−x)BiFeO3–xPbFe1/2Sb1/2O3 solid solutions studied by the Monte Carlo method
Bismuth ferrite (BiFeO, BFO) and its solid solutions are promising multiferroic materials with both magnetic and ferroelectric orderings. One such solid solution is BiFeO – PbFeSbO. PbFeSbO3 (PFS) is also considered multiferroic, exhibiting a high peak in the dielectric constant at 190 K and electric polarization loops below this temperature. However, the magnetic properties and the ground state of PFS remain subjects of debate. The magnetic behaviour is arguably further complicated by its strong tendency to form cation-ordered structures. In this study, we investigate the magnetism in the BiFeO – PbFeSbO solid solutions using the Monte Carlo method. The evolution of the magnetic phase transition temperature and of the type of magnetic ordering with varying PFS concentration is examined. We consider different scenarios of FeSb atomic ordering: disordered, clustered, or with varying degrees of ordering, and build phase diagrams providing insights into the magnetism of these solid solutions.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.