Joint experimental and theoretical study of bulk Y2O3 at high pressure

被引：4

作者：

Pereira, A. L. J. ^{[1
,2
]}

Sans, J. A. ^{[1
]}

Gomis, O. ^{[3
]}

Santamaria-Perez, D. ^{[4
]}

Ray, S. ^{[5
]}

Godoy-Jr, A. ^{[2
]}

da Silva-Sobrinho, A. S. ^{[2
]}

Rodriguez-Hernandez, P. ^{[6
]}

Munoz, A. ^{[6
]}

Popescu, C. ^{[7
]}

Manjon, F. J. ^{[1
]}

机构：

[1] Univ Politecn Valencia, MALTA Consolider Team, Inst Diseno Fabricac & Prod Automatizada, Valencia 46022, Spain

[2] Inst Tecnol Aeronaut ITA, Lab Plasmas & Proc LPP, BR-12228900 Sao Jose Dos Campos, Brazil

[3] Univ Politecn Valencia, Ctr Tecnol Fis, MALTA Consolider Team, Valencia 46022, Spain

[4] Univ Valencia, Dept Fis Aplicada, MALTA Consolider Team, ICMUV, Burjassot, Spain

[5] Rabindranath Tagore Univ, Fac Sci, Dept Chem, Bhopal, India

[6] Univ La Laguna, Dept Fis, MALTA Consolider Team, Inst Mat & Nanotecnol, San Cristobal De La Lagun 38207, Spain

[7] CELLS ALBA Synchrotron Light Facil, Barcelona 08290, Spain

来源：

RESULTS IN PHYSICS | 2023年 / 49卷

关键词：

Yttrium oxide; Rare-earth sesquioxides; High-pressure; X-ray diffraction; Raman scattering; Ab initio calculations; RARE-EARTH SESQUIOXIDES; TOTAL-ENERGY CALCULATIONS; AB-INITIO; LUMINESCENCE PROPERTIES; OPTICAL-PROPERTIES; PHASE-TRANSITION; CRYSTAL-STRUCTURE; SINGLE-CRYSTAL; CUBIC Y2O3; RAMAN;

D O I：

10.1016/j.rinp.2023.106499

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report a joint experimental and theoretical study of the structural and vibrational properties of C-type bulk Y2O3 under hydrostatic compression. The combination of high-pressure X-ray diffraction and Raman scattering experimental measurements with ab initio theoretical calculations on bulk Y2O3 allows us to confirm the cubic (C -type) - monoclinic (B-type) - trigonal (A-type) phase transition sequence on the upstroke and the trigonal-monoclinic phase transition on the downstroke. This result reconciles with the results already found in related rare-earth sesquioxides of cations with similar ionic radii as Y, such as Ho2O3 and Dy2O3, and ends with the controversy regarding the existence of the intermediate monoclinic phase between the cubic and trigonal phases in pure bulk Y2O3 on the upstroke. As a byproduct, the good agreement between experimental and calculated results allows us to use extensive theoretical data to discuss the structural and vibrational behavior of the three phases of Y2O3 under compression, thus allowing a more detailed understanding of the effect of pressure on rare-earth sesquioxides than previous studies.

引用

页数：13

共 116 条

[1] Raman spectra of R2O3 (R-rare earth) sesquioxides with C-type bixbyite crystal structure: A comparative study [J].