High-pressure phases of crystalline tellurium: A combined Raman and ab initio study

被引：44

作者：

Marini, C. ^{[1
,2
,3
]}

Chermisi, D. ^{[1
,2
]}

Lavagnini, M. ^{[4
]}

Di Castro, D. ^{[5
,6
]}

Petrillo, C. ^{[7
,8
]}

Degiorgi, L. ^{[4
]}

Scandolo, S. ^{[9
,10
]}

Postorino, P. ^{[1
,2
]}

机构：

[1] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy

[2] CNR IOM, Rome, Italy

[3] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[4] ETH, Festkorperphys Lab, CH-8093 Zurich, Switzerland

[5] Univ Roma Tor Vergata, CNR SPIN, I-00133 Rome, Italy

[6] Univ Roma Tor Vergata, Dipartimento Ingn Informat Sistemi & Prod, I-00133 Rome, Italy

[7] Univ Perugia, Dipartimento Fis, I-06123 Perugia, Italy

[8] CNR IOM, Unita Perugia, I-06123 Perugia, Italy

[9] Abdus Salam Int Ctr Theoret Phys, Trieste, Italy

[10] Democritos CNR INFM Natl Simulat Ctr, Trieste, Italy

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 06期

关键词：

SPECTROSCOPY; TRANSITIONS; DYNAMICS; ELEMENTS;

D O I：

10.1103/PhysRevB.86.064103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A room temperature study of the high-pressure phases of crystalline Te was carried out by combining Raman spectroscopy and density functional theory (DFT)-based calculations. The pressure dependence of the experimental phonon spectrum reveals the occurrence of phase transitions, confirming the high-pressure scenario recently proposed by Hejny and McMahon. The effects of the incommensurate lattice modulation on the vibrational properties of Te are discussed. DFT-based calculations are consistent with the present and previous experimental data and show that the metallization process at 4 GPa is due to charge-bridges between atoms belonging to adjacent chains. A first-principles study of the stability of the 4 GPa phase is here reported and discussed against the insurgence of lattice modulation.

引用

页数：5

共 24 条

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