Alternative structure predicted for lithium at ambient pressure

被引：10

作者：

Kulkarni, A. ^{[1
]}

Doll, K. ^{[1
,2
]}

Prasad, D. L. V. K. ^{[1
]}

Schoen, J. C. ^{[1
]}

Jansen, M. ^{[1
]}

机构：

[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

[2] Univ Ulm, Inst Elektrochem, D-89069 Ulm, Germany

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 17期

关键词：

HARTREE-FOCK GRADIENTS; AB-INITIO LEVEL; GLOBAL EXPLORATION; ENERGY LANDSCAPE; LOW-TEMPERATURES; DENSE LITHIUM; SYSTEMS; 1ST-PRINCIPLES; TRANSITION; STABILITY;

D O I：

10.1103/PhysRevB.84.172101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We perform a global search for possible structures of bulk lithium, where we employ simulated annealing with ab initio energies in all steps. We find the A15 structure as a different promising local minimum at ambient pressure. Its energy is competitive with the already known structures, thus making it an interesting target for synthesis.

引用

页数：4

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