Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

doi:10.1088/1674-1056/25/1/016701

Abstract Using the linear-response method, we investigate the phonon properties of β -cristobalite crystal under electronic excitation effect. We find that the transverse-acoustic phonon frequency becomes imaginary as the electron temperature is increased, which means that the lattice of β -cristobalite becomes unstable under intense laser irradiation. In addition, for the optic phonon mode, the LO(H)-TO(H) splitting disappears when the electronic temperature reaches a certain value, corresponding to the whole transverse-acoustic phonon branches becoming negative. It means that the electronic excitation destroys the macroscopic electric field of β -cristobalite. Based on the calculated phonon band structures, some thermodynamic properties are calculated as a function of temperature at different electronic temperatures. These investigations provide evidence that non-thermal melting takes place during a femtosecond pulse laser interaction with β -cristobalite.

Keywords: first principles theory thermodynamic properties non-thermal melting electronic excitation

Received: 24 July 2015
Revised: 18 September 2015
Accepted manuscript online:

PACS:	67.25.bd	(Thermodynamic properties)
	63.20.dk	(First-principles theory)
	05.70.Ce	(Thermodynamic functions and equations of state)

Fund: Project support by the National Natural Science Foundation of China (Grant Nos. 11374217 and 11547158).

Corresponding Authors: Shi-Quan Feng
E-mail: fengsq2013@126.com

Cite this article:

Shi-Quan Feng(冯世全), Hua-Ping Zang(臧华平), Yong-Qiang Wang(王永强), Xin-Lu Cheng(程新路), Jin-Sheng Yue(岳金胜) Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite 2016 Chin. Phys. B 25 016701

[1]	Ling Y M and Wu S E 2005 Rev. Sci. Instrum. 76 126107
[2]	Correcher V, Garcia-Guinea J, Sanchez-Munoz L and Delgado A 2003 J. Mater. Process. Tech. 143 871
[3]	Beerten K and Stesmans A 2006 Appl. Radiat. Isotopes. 64 594
[4]	Skuja L, Hirano M, Hosono H and Kajihara K 2005 Phys. Stat. Sol. 2 15
[5]	Lieb K P and Keinonen J 2006 Contemp. Phys. 47 305
[6]	Hashimoto T, Notoya S, Arimura T and Konishi M 1996 Radiat. Meas. 26 233
[7]	Ogoh K, Takaki S, Yamanaka C, Ikeya M and Ito E 1996 J. Phys. Soc. Jpn. 65 844
[8]	Correcher V, Molina D and Garcia-Guinea 2003 J. Rev. Mex. Fis. 49 235
[9]	Van Vechten J A, Tsu R and Saris F W 1979 Phys. Lett. A 74 422
[10]	Reitze D H, Wang X, Ahn H and Downer M C 1989 Phys. Rev. B 40 11986
[11]	Harb M, Ernstorfer R, Hebeisen C T, Sciaini G, Peng W, Dartigalongue T, Eriksson M A, Lagally M G, Kruglik S G and Miller R J D 2008 Phys. Rev. Lett. 100 155504
[12]	Sokolowski-Tinten K, Bialkowski J and von der Linde D 1995 Phys. Rev. B 51 14186
[13]	Hillyard P B, Gaffney K J, Lindenberg AM, Engemann S, Akre R A, Arthur J, Blome C, Bucksbaum P H, Cavalieri A L, Deb A, Falcone R W, Fritz D M, Fuoss P H, Hajdu J, Krejcik P, Larsson J, Lee S H, Meyer D A, Nelson A J, Pahl R, Reis D A, Rudati J, Siddons D P, Sokolowski-Tinten K, von der Linde D and Hastings J B 2007 Phys. Rev. Lett. 98 125501
[14]	Stampfli P and Bennemann K H 1995 Appl. Phys. A 60 191
[15]	Zijlstra E S, Tatarinova L L and Garcia M E 2008 Phys. Rev. Lett. 101 135701
[16]	Feng S Q, Zhao J L and Cheng X L 2013 J. Appl. Phys. 113 023301
[17]	Hillyard P B, Reis D A and Gaffney K J 2008 Phys. Rev. B 77 195213
[18]	Kunc K and Martin R M 1982 Phys. Rev. Lett. 48 406
[19]	Giannozzi P, Gironcoli S, Pavone P and Baroni S 1991 Phys. Rev. B 43 7231
[20]	Gonze X and Lee C 1997 Phys. Rev. B 55 10355
[21]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Joller F, Torrent M, Roy A, Mikami M, Ghosez P h, Raty J Y and Allan D C 2002 Comput. Mater. Sci. 25 478
[22]	Hartwigsen C, Goedecker S and Hutter J 1998 Phys. Rev. B 58 3641
[23]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[24]	Shokeen L and Schelling P K 2010 Appl. Phys. Lett. 97 151907
[25]	Thompson M O, Galvin G J, Mayer J W, Peercy P S, Poate J M, Jacobson D C, Cullis A G and Chew N G 1984 Phys. Rev. Lett. 52 2360
[26]	Poate J M and Brown W L 1982 Phys. Today 35 24
[27]	Recoules V, Clerouin J, Zerah G, Anglade P M and Mazevet S 2006 Phys. Rev. Lett. 96 055503
[28]	Wang M M, Gao T, Yu Y and Zeng X W 2012 Eur. Phys. J. Appl. Phys. 57 10104
[29]	Wang Y, Wang J J, Wang W Y, Mei Z G, Shang S L, Chen L Q and Liu Z K 2010 J. Phys.: Condens. Matter 22 202201
[30]	Feng S Q, Zhao J L, Cheng X L and Zhang H 2013 J. Appl. Phys. 114 043519

[1]	A simple semiempirical model for the static polarizability of electronically excited atoms and molecules Alexander S Sharipov, Alexey V Pelevkin, and Boris I Loukhovitski. Chin. Phys. B, 2023, 32(4): 043301.
[2]	Effect of structural vacancies on lattice vibration, mechanical, electronic, and thermodynamic properties of Cr₅BSi₃ Tian-Hui Dong(董天慧), Xu-Dong Zhang(张旭东), Lin-Mei Yang(杨林梅), and Feng Wang(王峰). Chin. Phys. B, 2022, 31(2): 026101.
[3]	Structural, electronic, vibrational, and thermodynamic properties of Zr_1-xHf_xCo: A first-principles-based study Jun-Chao Liu(刘俊超), Zhi-Hong Yuan(袁志红), Shi-Chang Li(李世长), Xiang-Gang Kong(孔祥刚), You Yu(虞游), Sheng-Gui Ma(马生贵), Ge Sang(桑革), Tao Gao(高涛). Chin. Phys. B, 2018, 27(4): 047802.
[4]	First principles study of ceramic materials (IVB group carbides) under ultrafast laser irradiation Nan-Lin He(何南燐), Xin-Lu Cheng(程新路), Hong Zhang(张红), Gai-Qin Yan(闫改琴), Jia Zhang(张佳). Chin. Phys. B, 2018, 27(3): 036301.
[5]	First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds Shanyu Quan(权善玉), Xudong Zhang(张旭东), Cong Liu(刘聪), Wei Jiang(姜伟). Chin. Phys. B, 2018, 27(12): 126201.
[6]	Elastic, vibrational, and thermodynamic properties of Sr₁₀(PO₄)₆F₂and Ca₁₀(PO₄)₆F₂ from first principles Xianggang Kong(孔祥刚), Zhihong Yuan(袁志红), You Yu(虞游), Tao Gao(高涛), Shenggui Ma(马生贵). Chin. Phys. B, 2017, 26(8): 086301.
[7]	High-pressure dynamic, thermodynamic properties, and hardness of CdP₂ Shi-Quan Feng(冯世全), Ling-Li Wang(王伶俐), Xiao-Xu Jiang(姜晓旭), Hai-Nin Li(李海宁), Xin-Lu Cheng(程新路), Lei Su(苏磊). Chin. Phys. B, 2017, 26(4): 046301.
[8]	Comparative study of Mo₂Ga₂C with superconducting MAX phase Mo₂GaC: First-principles calculations M A Ali, M R Khatun, N Jahan, M M Hossain. Chin. Phys. B, 2017, 26(3): 033102.
[9]	First-principles calculations of structural and thermodynamic properties of β-PbO Vahedeh Razzazi, Sholeh Alaei. Chin. Phys. B, 2017, 26(11): 116501.
[10]	Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory Jun-Fei Wang(王俊斐), Xiao-Nan Fu(富笑男), Xiao-Dong Zhang(张小东), Jun-Tao Wang(王俊涛), Xiao-Dong Li(李晓东), Zhen-Yi Jiang(姜振益). Chin. Phys. B, 2016, 25(8): 086302.
[11]	First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure Xiao-Lin Zhang(张晓林), Yuan-Yuan Wu(武媛媛), Xiao-Hong Shao(邵晓红), Yong Lu(鲁勇), Ping Zhang(张平). Chin. Phys. B, 2016, 25(5): 057102.
[12]	Differential cross sections for electron impact excitation of molecular hydrogen using the momentum-space multichannel optical method Yuan-Cheng Wang(王远成), Jia Ma(马佳), Ya-Jun Zhou(周雅君). Chin. Phys. B, 2016, 25(4): 043401.
[13]	First-principle investigation on the thermodynamics of X₂N₂O (X= C, Si, Ge) compounds Qing-Yun Xiong(熊青云), Qi-Xia Shen(沈启霞), Rui-Zi Li(李蕊子), Jiang Shen(申江), Fu-Yang Tian(田付阳). Chin. Phys. B, 2016, 25(2): 026501.
[14]	Lattice stabilities, mechanical and thermodynamic properties of Al₃Tm and Al₃Lu intermetallics under high pressure from first-principles calculations Xu-Dong Zhang(张旭东) and Wei Jiang(姜伟). Chin. Phys. B, 2016, 25(2): 026301.
[15]	Elastic properties and electronic structures of lanthanide hexaborides Duan Jie (段婕), Zhou Tong (周彤), Zhang Li (张莉), Du Ji-Guang (杜际广), Jiang Gang (蒋刚), Wang Hong-Bin (王宏斌). Chin. Phys. B, 2015, 24(9): 096201.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Ab initio investigation of photoinduced non-thermal phase transition in β -cristobalite

Cite this article:

Online attention