...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >Ground state, phonon spectrum, and superconducting properties of the cubic inverse perovskite Sc_3AlN
【24h】

Ground state, phonon spectrum, and superconducting properties of the cubic inverse perovskite Sc_3AlN

机译：立方反钙钛矿Sc_3AlN的基态，声子谱和超导性质

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We present results of ab initio theoretical investigations of the structural, elastic, and electronic properties of the cubic inverse perovskite Sc_3AlN by employing the plane-wave pseudopotential method within the generalized gradient approximation. The calculated ground-state parameters are in agreement with available experimental and previous theoretical results. In agreement with experimental studies, it has been found that the density of states at the Fermi level is governed by the Sc 3d electrons. A linear-response approach to density-functional theory is used to derive the phonon dispersion curves, vibrational density of states, and the electron-phonon coupling parameter. Our results show that the electron-phonon interaction in Sc_3AlN is much weaker than the corresponding interaction in the isoelectronic intermetallic perovskite material MgCNi_3 suggesting that the former is not likely to be a superconductor.
机译：我们通过在广义梯度近似内采用平面波拟势方法，从头开始对立方反钙钛矿Sc_3AlN的结构，弹性和电子性质进行理论研究，得出结果。计算出的基态参数与可用的实验和先前的理论结果一致。与实验研究一致，已经发现费米能级的态密度由Sc 3d电子控制。线性响应方法用于密度泛函理论用于导出声子色散曲线，状态的振动密度以及电子-声子耦合参数。我们的结果表明，Sc_3AlN中的电子-声子相互作用比等电金属间钙钛矿材料MgCNi_3中的相应相互作用弱得多，这表明前者不太可能是超导体。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号