期刊
PHYSICAL REVIEW B
卷 78, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.094520
关键词
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资金
- Teragrid-TACC center
- Pennsylvania State supercomputer center
- IDRIS [081202]
- ONR [N00014-07-1-0878]
- NSF [DMR-0639822]
Density-functional theory calculations have been used to identify stable layered Li-M-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium monoboride gains in stability when alloyed with electron-rich metal diborides; the resulting ordered Li(2(1-x))M(x)B(2) ternary phases may form under normal synthesis conditions in a wide concentration range of x for a number of group-III-V metals M. In an effort to preselect compounds with the strongest electron-phonon coupling we examine the softening of the in-plane boron phonon mode at Gamma in a large class of metal borides. Our results reveal interesting general trends for the frequency of the in-plane boron phonon modes as a function of the boron-boron bond length and the valence of the metal. One of the candidates with a promise to be an MgB(2)-type superconductor, Li(2)AlB(4), has been examined in more detail: According to our ab initio calculations of the phonon dispersion and the electron-phonon coupling lambda, the compound should have a critical temperature of similar to 4 K.
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