Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study

doi:10.1088/1674-1056/25/7/076401

中国物理B ›› 2016, Vol. 25 ›› Issue (7): 76401-076401.doi: 10.1088/1674-1056/25/7/076401

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study

Da-hua Ren(任达华), Xin-lu Cheng(程新路), Hong Zhang(张红)

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China;
3 College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

收稿日期:2016-02-06 修回日期:2016-03-23 出版日期:2016-07-05 发布日期:2016-07-05
通讯作者: Xin-lu Cheng E-mail:chengxl@scu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11176020).

Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study

Da-hua Ren(任达华)¹, Xin-lu Cheng(程新路)^1,2, Hong Zhang(张红)^1,2,3

1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2 Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China;
3 College of Physical Science and Technology, Sichuan University, Chengdu 610064, China

Received:2016-02-06 Revised:2016-03-23 Online:2016-07-05 Published:2016-07-05
Contact: Xin-lu Cheng E-mail:chengxl@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11176020).

摘要/Abstract

摘要： Ab initio calculations of lattice constants, lattice stabilities of HgX (X=S, Se, Te) at different electronic temperatures (T_e) have been performed within the density functional theory (DFT). We find that the lattice constants of HgX increase and the phonon frequencies reduce as T_e increases. Especially the transverse-acoustic (TA) phonon frequencies of HgX gradually become negative with the elevation of the electron temperature. That is to say ultrafast intense laser induces lattice instabilities of HgX and athermal melting appears for the increase of laser intensity. What is more, with the X atom number increasing, the critical electronic temperatures of HgX are decreased in sequence. This result would be helpful for understanding the athermal melting processes for femtosecond laser micromachining.

关键词: ab initio calculation, mercury chalcogenides, lattice stability, athermal melting

Abstract: Ab initio calculations of lattice constants, lattice stabilities of HgX (X=S, Se, Te) at different electronic temperatures (T_e) have been performed within the density functional theory (DFT). We find that the lattice constants of HgX increase and the phonon frequencies reduce as T_e increases. Especially the transverse-acoustic (TA) phonon frequencies of HgX gradually become negative with the elevation of the electron temperature. That is to say ultrafast intense laser induces lattice instabilities of HgX and athermal melting appears for the increase of laser intensity. What is more, with the X atom number increasing, the critical electronic temperatures of HgX are decreased in sequence. This result would be helpful for understanding the athermal melting processes for femtosecond laser micromachining.

Key words: ab initio calculation, mercury chalcogenides, lattice stability, athermal melting

中图分类号: (Semiconductors)

64.70.kg

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.55.Gs (II-VI semiconductors)

任达华, 程新路, 张红. Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study[J]. 中国物理B, 2016, 25(7): 76401-076401.

Da-hua Ren(任达华), Xin-lu Cheng(程新路), Hong Zhang(张红). Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study[J]. Chin. Phys. B, 2016, 25(7): 76401-076401.

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Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study

Photo-induced athermal phase transitions of HgX (X= S, Se, Te) by ab initio study

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