High-pressure structural phase transitions in CuWO4

被引：62

作者：

Ruiz-Fuertes, J. ^{[1
]}

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

Lacomba-Perales, R. ^{[1
]}

Segura, A. ^{[1
]}

González, J. ^{[3
,4
]}

Rodríguez, F. ^{[3
]}

Manjón, F. J. ^{[5
]}

Ray, S. ^{[5
]}

Rodríguez-Hernández, P. ^{[6
]}

Muñoz, A. ^{[6
]}

Zhu, Zh. ^{[7
]}

Tu, C. Y. ^{[7
]}

机构：

[1] Univ Valencia, Dept Fisica Aplicada ICMUV, E-46100 Burjassot, Spain

[2] Fdn Gen Univ Valencia, E-46100 Burjassot, Spain

[3] Univ Cantabria, DCITIMAC, E-39005 Santander, Spain

[4] ULA, Ctr Estudios Semiconductores, Merida 5201, Venezuela

[5] Univ Politecn Valencia, Inst Diseno Fabricac & Prod Automatizada, E-46022 Valencia, Spain

[6] Univ Laguna, Inst Mat & Nanotech, Dept Fisica Fundamental II, E-38205 San Cristobal la Laguna, Tenerife, Spain

[7] Chinese Acad Sci, Fujian Inst Res Struct Matter, Fuzhou, Fujian, Peoples R China

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 22期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; X-RAY-DIFFRACTION; SOLID-SOLUTION; BASIS-SET; CRYSTALS; METALS; CUMOO4;

D O I：

10.1103/PhysRevB.81.224115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-dynamics calculations. Experiments provide evidence that a structural phase transition takes place at 10 GPa from the low-pressure triclinic phase P1 to a monoclinic wolframite-type structure P2/c. Calculations confirmed this finding and indicate that the phase transformation involves a change in the magnetic order. In addition, the equation of state for the triclinic phase is determined: V-0=132.8(2) angstrom(3), B-0=139(6) GPa, and B-0(1)=4. Furthermore, experiments under different stress conditions show that nonhydrostatic stresses induce a second phase transition at 17 GPa and reduce the compressibility of CuWO4, B-0=171(6) GPa. The pressure dependence of all Raman modes of the triclinic and high-pressure phases is also reported and discussed.

引用

页数：10

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