Squeezing lone pairs: The A17 to A7 pressure-induced phase transition in black phosphorus

被引：85

作者：

Boulfelfel, Salah Eddine ^{[1
]}

Seifert, Gotthard ^{[2
]}

Grin, Yuri ^{[3
]}

Leoni, Stefano ^{[2
]}

机构：

[1] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA

[2] Tech Univ Dresden, Inst Phys Chem, D-01062 Dresden, Germany

[3] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 01期

关键词：

BOND-BREAKING PROCESSES; CRYSTAL-STRUCTURE; MOLECULAR-DYNAMICS; WANNIER FUNCTIONS; ROCK SALT; REARRANGEMENT; ELEMENTS; TRANSFORMATION; PEIERLS; BAND;

D O I：

10.1103/PhysRevB.85.014110

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

摘要：

We show how the ground state of phosphorus, black phosphorus, and the alpha-As type modification, next-lying on increasing pressure, are tightly connected over a Peierls intermediate. We unravel an intrinsic reactivity given by lone pairs, which are conserved during phase transition and are not suppressing the Peierls state. Along this line we provide a consistent solution to a classical chemical puzzle.

引用

页数：6

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