HoVO4相变的高压拉曼光谱和理论计算研究

陈元正; 李硕; 李亮; 门志伟; 李占龙; 孙成林; 里佐威; 周密

doi:10.7498/aps.62.246101

摘要

利用高温固相反应法制备了纯相的HoVO4，并在0–21.25 GPa压强范围内测定了HoVO4的拉曼光谱. 通过分析其拉曼峰的频移和劈裂变化情况，发现HoVO4在9.3 GPa发生相变. 根据第一性原理选取并优化相似体系的高压晶体结构，将其与HoVO4的常压锆石矿型I41/amd结构进行了能量比较，确认HoVO4 相变结构为白钨矿型结构（I41/a）. 研究结果表明，HoVO4具有ScVO4和YVO4体系的从锆石矿型结构（I41/amd）至白钨矿型结构的相变过程. 分析对应结构相的体积随压强的变化，发现体积坍塌对该相变起重要作用. 上述研究结果有助于了解HoVO4的高压结构以及该材料在高压特殊条件下的应用.

关键词:

Abstract

The aim of this work is to confirm that the HoVO4 has a zircon-to-scheelite phase transition as reported in ScVO4 and YVO4. Firstly, we prepare HoVO4 samples used in the experiments by solid state reaction of appropriate quantities of pre-dried Ho2O3 and V2O5. And the Raman spectra of HoVO4 are measured in a pressure range from ambient pressure to 21.25 GPa at room temperature by using a diamond anvil cell. The discontinuities on Raman mode shifts and the occurrence of new Raman bands provide strong evidence for a phase transition at 9.3 GPa. Secondly, ab initio calculations are performed and the results reveal a zircon-type (I41/amd) to scheelite-type (I41/a) structure in this phase transition. The results are compared with those previously reported for the relevant ScVO4 and YVO4 with a common zircon-to-scheelite phase transition, mainly duo to volume collapses. The results in this work may improve our understanding of the high phase and structure of HoVO4 and benefit the application of this material.

Keywords:

作者及机构信息

1.
吉林大学超硬材料国家重点实验室, 长春 130012;

2.
吉林大学物理学院, 长春 130012

基金项目: 国家自然科学基金青年科学基金（批准号：11104107）、高等学校博士学科点专项科研基金（批准号：20110061120008）、中国博士后科学基金（批准号：20110491320，2012T50285）和吉林省基础研究计划（批准号：20130522189JH）资助的课题.

Authors and contacts

1.
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;

2.
College of Physics, Jilin University, Changchun 130012, China

Funds: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 11104107), the Specialized Research Fundation for the Doctoral Program of Higher Education of China (Grant No. 20110061120008), the China Postdoctoral Science Foundation (Grant Nos. 20110491320, 2012T50285), and the Research Foundation for Basic Research of Jilin Province, China (Grant No. 20130522189JH).

参考文献

[1]	Shafi S P, Kotyk M W, Cranswick L M D 2009 Inorg. Chem. 48 10553
[2]	Mullica D F, Sappenifield E L, Abraham M M, Boatner L A 1996 Inorg. Chim. Acta 248 85
[3]	Errandonea D, Lacomba-Perales R, Ruiz-Fuertes J, Segura A, Achary S N, Tyagi A K 2009 Phys. Rev. B 79 184104
[4]	Manjon F J, Rodriguez-Hernandez P, Munoz A, Romero A H, Errandonea D, Syassen K 2010 Phys. Rev. B 81 075202
[5]	Zhang C C, Zhang Z M, Dai R C, Wang Z P 2010 J. Phys. Chem. C 114 18279
[6]	Panchal V, Errandonea D, Segura A, Rodriguez-Hernandez P, Munoz A, Lopez-Moreno S, Bettinelli M 2011 J. Appl. Phys. 110 043723
[7]	Ruiz-Fuertes J, Lopez-Moreno S, Errandonea D, Pellicer-Porres J 2010 J. Appl. Phys. 107 083506
[8]	Bandiello E, Errandonea D, Martinez-Garcia D, Santamaria-Perez D, Manjon F J 2012 Phys. Rev. B 85 024108
[9]	Errandonea D 2005 Phys. Status Solidi B 242 R125
[10]	Au C T, Zhang W D 1997 J. Chem. Soc., Faraday Trans. 93 1195
[11]	Santos C C, Silva E N, Ayala A P, Guedes I 2007 J. Appl. Phys. 101 053511
[12]	Panchal V, Manjon F J, Errandonea D, Rodriguez-Hernandez P, Lopez-Solano J 2011 Phys. Rev. B 83 064111
[13]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[14]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[16]	Lopez-Moreno S, Errandonea D 2012 Phys. Rev. B 86 104112
[17]	Duclos S J, Jayaraman A, Espinosa G P, Cooper A S, Maines G R 1989 J. Phys. Chem. Solids 50 769
[18]	Harley R T, Hayes W, Smith S R P 1971 Solid State Commun. 9 515

施引文献

[1]	Shafi S P, Kotyk M W, Cranswick L M D 2009 Inorg. Chem. 48 10553
[2]	Mullica D F, Sappenifield E L, Abraham M M, Boatner L A 1996 Inorg. Chim. Acta 248 85
[3]	Errandonea D, Lacomba-Perales R, Ruiz-Fuertes J, Segura A, Achary S N, Tyagi A K 2009 Phys. Rev. B 79 184104
[4]	Manjon F J, Rodriguez-Hernandez P, Munoz A, Romero A H, Errandonea D, Syassen K 2010 Phys. Rev. B 81 075202
[5]	Zhang C C, Zhang Z M, Dai R C, Wang Z P 2010 J. Phys. Chem. C 114 18279
[6]	Panchal V, Errandonea D, Segura A, Rodriguez-Hernandez P, Munoz A, Lopez-Moreno S, Bettinelli M 2011 J. Appl. Phys. 110 043723
[7]	Ruiz-Fuertes J, Lopez-Moreno S, Errandonea D, Pellicer-Porres J 2010 J. Appl. Phys. 107 083506
[8]	Bandiello E, Errandonea D, Martinez-Garcia D, Santamaria-Perez D, Manjon F J 2012 Phys. Rev. B 85 024108
[9]	Errandonea D 2005 Phys. Status Solidi B 242 R125
[10]	Au C T, Zhang W D 1997 J. Chem. Soc., Faraday Trans. 93 1195
[11]	Santos C C, Silva E N, Ayala A P, Guedes I 2007 J. Appl. Phys. 101 053511
[12]	Panchal V, Manjon F J, Errandonea D, Rodriguez-Hernandez P, Lopez-Solano J 2011 Phys. Rev. B 83 064111
[13]	Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[14]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[16]	Lopez-Moreno S, Errandonea D 2012 Phys. Rev. B 86 104112
[17]	Duclos S J, Jayaraman A, Espinosa G P, Cooper A S, Maines G R 1989 J. Phys. Chem. Solids 50 769
[18]	Harley R T, Hayes W, Smith S R P 1971 Solid State Commun. 9 515

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