{"title":"Pm-3m MRu3(M = V、Nb 和 Ta)超导性的电子和声波贡献","authors":"Shi Chen, Zihao Huo, Yibo Sun, Xinwei Wang, Bohan Cao, Defang Duan, Geng Li, Wei Zhan, Qiang Zhou, Fubo Tian","doi":"10.1021/acs.jpcc.4c05026","DOIUrl":null,"url":null,"abstract":"Various transition metal compounds were reported to exhibit superconducting properties. Inspired by these findings, we conducted a computational investigation into the density of states, Fermi surface nesting functions, vibrations, and superconductivity of <i>Pm</i>-3<i>m M</i>Ru<sub>3</sub> by using first-principles calculations. Calculated results reveal that superconducting transition temperatures (<i>T</i><sub>c</sub>) of <i>Pm</i>-3<i>m</i> VRu<sub>3</sub>, NbRu<sub>3</sub>, and TaRu<sub>3</sub> are 14.2, 9.8, and 8.2 K, respectively. The Fermi nesting function and line widths indicate that VRu<sub>3</sub> has a bigger electron–phonon matrix than NbRu<sub>3</sub> and TaRu<sub>3</sub>. The superconductivity of <i>Pm</i>-3<i>m M</i>Ru<sub>3</sub> is attributed to a strong interaction between Ru-d electrons near the Fermi energy and the phonons of coupled <i>M</i>-Ru vibrations. The factors resulting in the difference in <i>T</i><sub>c</sub> of <i>M</i>Ru<sub>3</sub> are the varying strengths of the coupling between the <i>M</i>-d electrons around the Fermi energy and the phonons associated with <i>M</i>-Ru-coupled vibrations as well as the atomic vibrations of VB group atoms. The findings of the present study offer significant insights that can inform future research and design of new superconducting materials based on transition metal compounds belonging to the same family.","PeriodicalId":61,"journal":{"name":"The Journal of Physical Chemistry C","volume":"151 1","pages":""},"PeriodicalIF":3.2000,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electronic and Phononic Contributions to Superconductivity of Pm-3m MRu3 (M = V, Nb, and Ta)\",\"authors\":\"Shi Chen, Zihao Huo, Yibo Sun, Xinwei Wang, Bohan Cao, Defang Duan, Geng Li, Wei Zhan, Qiang Zhou, Fubo Tian\",\"doi\":\"10.1021/acs.jpcc.4c05026\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Various transition metal compounds were reported to exhibit superconducting properties. Inspired by these findings, we conducted a computational investigation into the density of states, Fermi surface nesting functions, vibrations, and superconductivity of <i>Pm</i>-3<i>m M</i>Ru<sub>3</sub> by using first-principles calculations. Calculated results reveal that superconducting transition temperatures (<i>T</i><sub>c</sub>) of <i>Pm</i>-3<i>m</i> VRu<sub>3</sub>, NbRu<sub>3</sub>, and TaRu<sub>3</sub> are 14.2, 9.8, and 8.2 K, respectively. The Fermi nesting function and line widths indicate that VRu<sub>3</sub> has a bigger electron–phonon matrix than NbRu<sub>3</sub> and TaRu<sub>3</sub>. The superconductivity of <i>Pm</i>-3<i>m M</i>Ru<sub>3</sub> is attributed to a strong interaction between Ru-d electrons near the Fermi energy and the phonons of coupled <i>M</i>-Ru vibrations. The factors resulting in the difference in <i>T</i><sub>c</sub> of <i>M</i>Ru<sub>3</sub> are the varying strengths of the coupling between the <i>M</i>-d electrons around the Fermi energy and the phonons associated with <i>M</i>-Ru-coupled vibrations as well as the atomic vibrations of VB group atoms. The findings of the present study offer significant insights that can inform future research and design of new superconducting materials based on transition metal compounds belonging to the same family.\",\"PeriodicalId\":61,\"journal\":{\"name\":\"The Journal of Physical Chemistry C\",\"volume\":\"151 1\",\"pages\":\"\"},\"PeriodicalIF\":3.2000,\"publicationDate\":\"2024-11-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry C\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpcc.4c05026\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry C","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpcc.4c05026","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Electronic and Phononic Contributions to Superconductivity of Pm-3m MRu3 (M = V, Nb, and Ta)
Various transition metal compounds were reported to exhibit superconducting properties. Inspired by these findings, we conducted a computational investigation into the density of states, Fermi surface nesting functions, vibrations, and superconductivity of Pm-3m MRu3 by using first-principles calculations. Calculated results reveal that superconducting transition temperatures (Tc) of Pm-3m VRu3, NbRu3, and TaRu3 are 14.2, 9.8, and 8.2 K, respectively. The Fermi nesting function and line widths indicate that VRu3 has a bigger electron–phonon matrix than NbRu3 and TaRu3. The superconductivity of Pm-3m MRu3 is attributed to a strong interaction between Ru-d electrons near the Fermi energy and the phonons of coupled M-Ru vibrations. The factors resulting in the difference in Tc of MRu3 are the varying strengths of the coupling between the M-d electrons around the Fermi energy and the phonons associated with M-Ru-coupled vibrations as well as the atomic vibrations of VB group atoms. The findings of the present study offer significant insights that can inform future research and design of new superconducting materials based on transition metal compounds belonging to the same family.
期刊介绍:
The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.