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Chin. Phys. B, 2016, Vol. 25(7): 076401    DOI: 10.1088/1674-1056/25/7/076401
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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
Abstract  Ab initio calculations of lattice constants, lattice stabilities of HgX (X=S, Se, Te) at different electronic temperatures (Te) have been performed within the density functional theory (DFT). We find that the lattice constants of HgX increase and the phonon frequencies reduce as Te 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.
Keywords:  ab initio calculation      mercury chalcogenides      lattice stability      athermal melting  
Received:  06 February 2016      Revised:  23 March 2016      Published:  05 July 2016
PACS:  64.70.kg (Semiconductors)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.55.Gs (II-VI semiconductors)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11176020).
Corresponding Authors:  Xin-lu Cheng     E-mail:  chengxl@scu.edu.cn

Cite this article: 

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 2016 Chin. Phys. B 25 076401

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