高压物理学报

高压下钡的硫化物的结构相变和光学性质研究

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郝爱民 ¹ , 杨晓翠 ² , 赵玉伟 ¹ , 刘鑫 ¹ , 宋爱君 ¹ , 张卫国 ¹ , 辛伟 ¹

高压物理学报 | 2010,24(2): 113-119

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高压物理学报 2010 , 24 (2) : 113 -119

高压下钡的硫化物的结构相变和光学性质研究

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郝爱民¹, 杨晓翠², 赵玉伟¹, 刘鑫¹, 宋爱君¹, 张卫国¹, 辛伟¹

作者信息

^1.河北科技师范学院理化学院，河北秦皇岛　066004

^2.白城师范学院物理系，吉林白城　137000

Structural Stabilities and Optical Properties ofBaX (X=S, Se and Te) under High Pressure

Ai-Min HAO¹, Xiao-Cui YANG², Yu-Wei ZHAO¹, Xin LIU¹, Ai-Jun SONG¹, Wei-Guo ZHANG¹, Wei XIN¹

Affiliations

^1.College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China

^2.Department of Physics, Baicheng Normal University, Baicheng 137000, China

HAO Ai-Min (1964—), male, Ph. D., professor, major in high-pressure physics. E-mail: aiminhao1991@yahoo.com.cn

出版时间: 2010-04-15

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摘要

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利用基于密度泛函的第一性原理，计算了高压下钡的硫化物（BaS、BaSe和BaTe）的结构相变和光学性质。计算结果表明，这些化合物的压致结构相变是从NaCl型结构转变为CsCl型结构；对于结构转变压力和金属化转变压力，BaS为8.57 GPa和45.4 GPa，BaSe为7.44 GPa和36.5 GPa，BaTe则分别为5.67 GPa和16.7 GPa。光学性质计算结果显示：随着压力的增加，静态介电常数ε₀不断增加，介电常数虚部ε₂的峰值向高能方向移动（蓝移）。

关键词

第一性原理 / 结构转变 / 光学性质 / 高压 / 介电常数

Abstract

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An investigation on the structural stabilities and optical properties of BaX (X=S, Se and Te) under high pressure was conducted using first-principles calculations based on density functional theory. The results show that the sequence of the pressure-induced phase transition of these compounds is from the NaCl-type (B1) to the CsCl-type (B2) structure. The structural transition pressure and the metallization pressure are 8.57 and 45.4 GPa for BaS, 7.44 and 36.5 GPa for BaSe, 5.67 and 16.7 GPa for BaTe, respectively. The calculation of the optical properties showed that almost all peaks of the imaginary part of dielectric constant (ε₂) in the B1 and B2 structures shift towards high-energy region with increasing pressure (blue shift), and the static dielectric constant increases as the pressure increases.

Key words

first-principles / structural transition / optical property / high pressure / dielectric constant

引用本文

郝爱民, 杨晓翠, 赵玉伟, 刘鑫, 宋爱君, 张卫国, 辛伟. 高压下钡的硫化物的结构相变和光学性质研究. 高压物理学报, 2010 , 24 (2) : 113 -119 .

Ai-Min HAO, Xiao-Cui YANG, Yu-Wei ZHAO, Xin LIU, Ai-Jun SONG, Wei-Guo ZHANG, Wei XIN. Structural Stabilities and Optical Properties ofBaX (X=S, Se and Te) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2010 , 24 (2) : 113 -119 .

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2010年第24卷第2期

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接收时间：2009-04-10
首发时间：2026-10-30
出版时间：2010-04-15

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收稿日期：2009-04-10
修回日期：2009-08-17

基金

China Postdoctoral Science Foundation(20090450924)

Doctoral Foundation of Hebei Normal University of Science and Technology(2008YB001)

作者信息

^1.河北科技师范学院理化学院，河北秦皇岛　066004

^2.白城师范学院物理系，吉林白城　137000

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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