Influence of impurity hydrogen on the structure and properties of bulk Li and pressure effects

• 作 者: LIU Zhiming MA Yanming HE Zhi
• 机 构: NationalLaboratoryofSuperhardMaterial
• 出 处: 中国科学：物理学、力学、天文学英文版
• 发表日期: 2006年6期
• 关键词: first principles lithium impurity and pressure effect dielectric response. first
• 基金项目: This work was supported by the National Natural Science Foundation of China (Grant No.10574053),the NSAF of China (Grant No.10276016),Program for New Century Excellent Talents in University (2004),the

The structure and properties of a 16-atom body-centered cubic lithium cell with an interstitial hydrogen atom are studied using a pseudopotential-plane-wave method within the density functional theory at 0 K and high pressures.The host lattice is dramatic