The simulated vibrational spectra of HfO2 polymorphs

doi:10.1088/0022-3727/47/11/115502

	The simulated vibrational spectra of HfO2 polymorphs
	Zhou, B.1; Shi, H.1; Zhang, X. D.1; Su, Q.2; Jiang, Z. Y.1
刊名	JOURNAL OF PHYSICS D-APPLIED PHYSICS
	2014-03-19
卷号	47
关键词	Hafnia First-principles Calculation Raman Spectrum Infrared Spectrum
ISSN号	0022-3727
DOI	10.1088/0022-3727/47/11/115502
文献子类	Article
英文摘要	The Raman and infrared (IR) spectra of HfO2 polymorphs are simulated within the framework of density functional perturbation theory. The joint lattice-dynamical model treatment of the monoclinic, orthorhombic-I, orthorhombic-II and tetragonal-polymorphs of HfO2 is conducted with an emphasis on the evolution of their vibrational spectra. Our method is based upon the local density approximation with Hartwigsen-Goedecker-Hutter-type pseudopotentials and it gives a precise description of the phonon energies in these polymorphs with small deviations relative to the available experimental data. The simulated Raman spectra of the orthorhombic-I and II HfO2 are consistent with the data from high-pressure experiments, which indicates that these samples are well crystallized and randomly oriented. Rigid assignments of all the Raman peaks of these four polymorphs are obtained. Further, the simulated IR spectra of these four polymorphs are firstly presented, and the characteristics of these spectra are obtained, which provide potential ways to identify these phases in production environments.
资助项目	National Science Foundation of China[11104219]
WOS关键词	RAMAN-SPECTROSCOPY ; PHASE-TRANSITION ; HIGH-TEMPERATURE ; VOLUME CHANGES ; HIGH-PRESSURE ; 50 GPA ; HAFNIA ; DIFFRACTION ; ZIRCONIA ; ZRO2
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000332761800015
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49651]
专题	中国科学院近代物理研究所
通讯作者	Zhou, B.
作者单位	1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Zhou, B.,Shi, H.,Zhang, X. D.,et al. The simulated vibrational spectra of HfO2 polymorphs[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS,2014,47.
APA	Zhou, B.,Shi, H.,Zhang, X. D.,Su, Q.,&Jiang, Z. Y..(2014).The simulated vibrational spectra of HfO2 polymorphs.JOURNAL OF PHYSICS D-APPLIED PHYSICS,47.
MLA	Zhou, B.,et al."The simulated vibrational spectra of HfO2 polymorphs".JOURNAL OF PHYSICS D-APPLIED PHYSICS 47(2014).