{"title":"通过分子动力学结合核量子效应对钛酸镉非线性热膨胀的第一原理研究。","authors":"Kansei Kanayama, Kazuaki Toyoura","doi":"10.1088/1361-648X/ad68b0","DOIUrl":null,"url":null,"abstract":"<p><p>First-principles molecular dynamics (FPMD) simulations were applied for analyzing structural evolutions around the paraelectric-ferroelectric phase transition temperature in the perovskite-type cadmium titanate, CdTiO<sub>3</sub>. Since the phase transition is reported to occur at the low temperature around 80 K, the quantum thermal bath (QTB) method was utilized in this study, which incorporates the nuclear quantum effects (NQEs). The structural evolutions in the QTB-FPMD simulations are in reasonable agreement with the experimental results, by contrast in the conventional FPMD simulations using the classical thermal bath (CTB-FPMD). Especially, the non-linear thermal expansion of lattice constants around the phase transition temperature was well reproduced in the QTB-FPMD with the NQEs. Thus, the NQEs are of importance in phase transitions at low temperatures, particularly below the room temperature, and the QTB is useful in that it incorporates the NQEs in MD simulations with low computational costs comparable to the conventional CTB.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects.\",\"authors\":\"Kansei Kanayama, Kazuaki Toyoura\",\"doi\":\"10.1088/1361-648X/ad68b0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>First-principles molecular dynamics (FPMD) simulations were applied for analyzing structural evolutions around the paraelectric-ferroelectric phase transition temperature in the perovskite-type cadmium titanate, CdTiO<sub>3</sub>. Since the phase transition is reported to occur at the low temperature around 80 K, the quantum thermal bath (QTB) method was utilized in this study, which incorporates the nuclear quantum effects (NQEs). The structural evolutions in the QTB-FPMD simulations are in reasonable agreement with the experimental results, by contrast in the conventional FPMD simulations using the classical thermal bath (CTB-FPMD). Especially, the non-linear thermal expansion of lattice constants around the phase transition temperature was well reproduced in the QTB-FPMD with the NQEs. Thus, the NQEs are of importance in phase transitions at low temperatures, particularly below the room temperature, and the QTB is useful in that it incorporates the NQEs in MD simulations with low computational costs comparable to the conventional CTB.</p>\",\"PeriodicalId\":16776,\"journal\":{\"name\":\"Journal of Physics: Condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-08-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physics: Condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1088/1361-648X/ad68b0\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics: Condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/1361-648X/ad68b0","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects.
First-principles molecular dynamics (FPMD) simulations were applied for analyzing structural evolutions around the paraelectric-ferroelectric phase transition temperature in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature around 80 K, the quantum thermal bath (QTB) method was utilized in this study, which incorporates the nuclear quantum effects (NQEs). The structural evolutions in the QTB-FPMD simulations are in reasonable agreement with the experimental results, by contrast in the conventional FPMD simulations using the classical thermal bath (CTB-FPMD). Especially, the non-linear thermal expansion of lattice constants around the phase transition temperature was well reproduced in the QTB-FPMD with the NQEs. Thus, the NQEs are of importance in phase transitions at low temperatures, particularly below the room temperature, and the QTB is useful in that it incorporates the NQEs in MD simulations with low computational costs comparable to the conventional CTB.
期刊介绍:
Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.