Structures and phase transitions of ScH3 under high pressure

doi:10.1088/1674-1056/22/5/057102

Abstract The structures and the phase transitions of ScH₃ under high pressure are investigated using first-principles calculations. The calculated structural parameters at zero pressure agree well with the available experimental data. With increasing pressure, the transition sequence hcp (GdH₃-type)→C2/m→fcc→hcp (YH₃-type)→Cmcm of ScH₃ is predicted first; the corresponding transition pressures at 0 K are 23 GPa, 25 GPa, 348 GPa, and 477 GPa, respectively. The C2/m symmetry structure is a possible candidate but not a good one as the intermediate state from hexagonal to cubic in ScH₃. On the other hand, via the analysis of the structures of hexagonal ScH_2.9, cubic ScH₃, and cubic ScH₂, we find that the repulsive interactions of H-H atoms must play an important role in the transition from hexagonal to cubic.

Keywords: ab-initio calculations phase transitions high pressure

Received: 26 July 2012
Revised: 18 October 2012
Accepted manuscript online:

PACS:	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
	65.40.-b	(Thermal properties of crystalline solids)
	62.50.+p

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11174214), the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20090181110080), the National Basic Research Program of China (Grant No. 2011CB808201), the Special Project for Research Conditions of High-level Talents of Guizhou Province, China (Grant No. TZJF-2008-42), and the Science Foundation of Guizhou Province Education Bureau, China (Grant No. 2010053).

Corresponding Authors: Kong Bo
E-mail: kgzsfxy@sina.cn

Cite this article:

Kong Bo (孔博), Zhou Zhu-Wen (周筑文), Chen De-Liang (陈德良), Ling-hu Rong-Feng (令狐荣锋) Structures and phase transitions of ScH₃ under high pressure 2013 Chin. Phys. B 22 057102

[1]	Huiberts J N, Griessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groot D G and Koeman N J 1996 Nature 380 231
[2]	Palasyuk T and Tkacz M 2007 Solid State Commun. 141 354
[3]	Dekker H, van Ek J, Lodder A and Huiberts J N 1993 J. Phys.: Condens. Matter 5 4805
[4]	Miyake T, Aryasetiawan F, Kino H and Terakura K 2000 Phys. Rev. B 61 16491
[5]	Alford J A, Chou M Y, Chang K S and Louie G 2003 Phys. Rev. B 67 125110
[6]	Armitage R, Rubin M, Richardson T, O'Brien N and Chen Y 1999 Appl. Phys. Lett. 75 1863
[7]	Griessen R 2001 Europhys. News 32 42
[8]	Kodibagkar V D, Browning C D, Udovic T J and Conradi M S 2003 Phys. Rev. B 67 174115
[9]	Ahuja R, Johansson B, Wills J M and Eriksson O 1997 Appl. Phys. Lett. 71 3498
[10]	Chen R C, Yang L, Dai Y Y, Zhu Z Q, Peng S M, Long X G, Gao F and Zu X T 2012 Chin. Phys. B 21 056601
[11]	Ohmura A, Machida A, Watanuki T and Aoki K 2006 Phys. Rev. B 73 104105
[12]	Kume T, Ohura, Sasaki S, Shimizu H, Ohmura A, Machida A, Watanuki T, Aoki K and Takemura K 2007 Phys. Rev. B 76 024107
[13]	Kim D Y, Scheicher R H and Ahuja R 2009 Phys. Rev. Lett. 103 077002
[14]	Udovic T J, Huang Q and Rush J J 1996 J. Phys. Chem. Solids 57 423
[15]	Kelly P J, Dekker J P and Stumpf R 1997 Phys. Rev. Lett. 78 1315
[16]	van Gelderen P, Bobbert P A, Kelly P J and Brocks G 2000 Phys. Rev. Lett. 85 2989
[17]	Wolf W and Herzig P 2003 J. Alloys. Comp. 356-357 73
[18]	van Gelderen P, Kelly P J and Brocks G 2001 Phys. Rev. B 63 100301
[19]	Zogal O J, Wolf W, Herzig P, Vuorimaki A H, Ylinen E E and Vajda P 2001 Phys. Rev. B 64 214110
[20]	van Gelderen P, Bobbert P A, Kelly P J, Brocks G and Tolboom R 2002 Phys. Rev. B 66 075104
[21]	van Gelderen P, Kelly P J and Brocks G 2003 Phys. Rev. B 68 094302
[22]	Yao Y and Klug D D 2010 Phys. Rev. B 81 140104
[23]	Kong B, Zhang L, Chen X R, Zeng T X and Cai L C 2012 Phys. B 407 2050
[24]	Antonov V E, Bashkin I O, Fedotov V K, Khasanov S S, Hansen T, Ivanov A S, Kolesnikov A I and Natkaniec I 2006 Phys. Rev. B 73 054107
[25]	Ellner M, Reule H and Mittemeijer E J 2000 J. Alloys. Comp. 309 107
[26]	Ohmura A, Machida A, Watanuki T, Aoki K, Nakano S and Takemura K 2007 J. Alloys. Comp. 446-447 598
[27]	Kume T, Ohura H, Takeichi T, Ohymora A, Machida A, Watanuki T, Aoki K, Sasaki S and Shimizu H 2011 Phys. Rev. B 84 064132
[28]	Kima D Y, Scheicher R H, Mao H K, Kangd T W and Ahuja R 2010 Proc. Natl. Acad. Sci. USA 107 2793
[29]	Zhao J Z, Zhuang J N, Deng X Y, Bi Y, Cai L C, Fang Z and Dai X 2012 Chin. Phys. B 21 057106
[30]	Payne M C, Teter M P, Allen D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[31]	Milman V, Winkler B, White J A, Packard C J, Payne M C, Akhmatskaya E V and Nobes R H 2000 Int. J. Quantum Chem. 77 895
[32]	Perdew J P, Burke K and Ernzerh M 1996 Phys. Rev. Lett. 77 3865
[33]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[34]	Pfrommer B G, Cote M, Louie S G and Cohen M L 1997 J. Comp. Physiol. 131 233
[35]	Lu L Y, Chen X R, Yu B R and Gou Q Q 2006 Chin. Phys. B 15 802
[36]	Saw C K, Beaudry B J and Stassis C 1983 Phys. Rev. B 27 7013
[37]	Khodyrev Y P and Baranova R V 1980 Kristallografiya 25 172
[38]	Wang Y and Chou M Y 1995 Phys. Rev. B 51 7500
[39]	Sturdy G E and Mulford R N R 1956 J. Am. Chem. Soc. 78 1083
[40]	Rao B K and Jena P 1989 Phys. Rev. B 40 3616
[41]	Palasyuk T and Tkacz M 2005 Solid State Commun. 133 477

[1]	Pressure-induced structural transition and low-temperature recovery of sodium pentazolate Zitong Zhao(赵梓彤), Ran Liu(刘然), Linlin Guo(郭琳琳), Shuang Liu(刘爽), Minghong Sui(隋明宏), Bo Liu(刘波), Zhen Yao(姚震), Peng Wang(王鹏), and Bingbing Liu(刘冰冰). Chin. Phys. B, 2023, 32(4): 046202.
[2]	Pressure-induced stable structures and physical properties of Sr-Ge system Shuai Han(韩帅), Shuai Duan(段帅), Yun-Xian Liu(刘云仙), Chao Wang(王超), Xin Chen(陈欣), Hai-Rui Sun(孙海瑞), and Xiao-Bing Liu(刘晓兵). Chin. Phys. B, 2023, 32(1): 016101.
[3]	Evolution of electrical conductivity and semiconductor to metal transition of iron oxides at extreme conditions Yukai Zhuang(庄毓凯) and Qingyang Hu(胡清扬). Chin. Phys. B, 2022, 31(8): 089101.
[4]	Structural evolution and molecular dissociation of H₂S under high pressures Wen-Ji Shen(沈文吉), Tian-Xiao Liang(梁天笑), Zhao Liu(刘召), Xin Wang(王鑫), De-Fang Duan(段德芳), Hong-Yu Yu(于洪雨), and Tian Cui(崔田). Chin. Phys. B, 2022, 31(7): 076102.
[5]	Structural evolution and bandgap modulation of layered β-GeSe₂ single crystal under high pressure Hengli Xie(谢恒立), Jiaxiang Wang(王家祥), Lingrui Wang(王玲瑞), Yong Yan(闫勇), Juan Guo(郭娟), Qilong Gao(高其龙), Mingju Chao(晁明举), Erjun Liang(梁二军), and Xiao Ren(任霄). Chin. Phys. B, 2022, 31(7): 076101.
[6]	High-pressure study of topological semimetals XCd₂Sb₂ (X = Eu and Yb) Chuchu Zhu(朱楚楚), Hao Su(苏豪), Erjian Cheng(程二建), Lin Guo(郭琳), Binglin Pan(泮炳霖), Yeyu Huang(黄烨煜), Jiamin Ni(倪佳敏), Yanfeng Guo(郭艳峰), Xiaofan Yang(杨小帆), and Shiyan Li(李世燕). Chin. Phys. B, 2022, 31(7): 076201.
[7]	Universal order-parameter and quantum phase transition for two-dimensional q-state quantum Potts model Yan-Wei Dai(代艳伟), Sheng-Hao Li(李生好), and Xi-Hao Chen(陈西浩). Chin. Phys. B, 2022, 31(7): 070502.
[8]	Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[9]	In-situ ultrasonic calibrations of pressure and temperature in a hinge-type double-stage cubic large volume press Qingze Li(李青泽), Xiping Chen(陈喜平), Lei Xie(谢雷), Tiexin Han(韩铁鑫), Jiacheng Sun(孙嘉程), and Leiming Fang(房雷鸣). Chin. Phys. B, 2022, 31(6): 060702.
[10]	Photothermal-chemical synthesis of P-S-H ternary hydride at high pressures Tingting Ye(叶婷婷), Hong Zeng(曾鸿), Peng Cheng(程鹏), Deyuan Yao(姚德元), Xiaomei Pan(潘孝美), Xiao Zhang(张晓), and Junfeng Ding(丁俊峰). Chin. Phys. B, 2022, 31(6): 067402.
[11]	Synergistic influences of titanium, boron, and oxygen on large-size single-crystal diamond growth at high pressure and high temperature Guang-Tong Zhou(周广通), Yu-Hu Mu(穆玉虎), Yuan-Wen Song(宋元文), Zhuang-Fei Zhang(张壮飞), Yue-Wen Zhang(张跃文), Wei-Xia Shen(沈维霞), Qian-Qian Wang(王倩倩), Biao Wan(万彪), Chao Fang(房超), Liang-Chao Chen(陈良超), Ya-Dong Li(李亚东), and Xiao-Peng Jia(贾晓鹏). Chin. Phys. B, 2022, 31(6): 068103.
[12]	Pressure-induced phase transitions in the ZrXY (X= Si, Ge, Sn;Y= S, Se, Te) family compounds Qun Chen(陈群), Juefei Wu(吴珏霏), Tong Chen(陈统), Xiaomeng Wang(王晓梦), Chi Ding(丁弛), Tianheng Huang(黄天衡), Qing Lu(鲁清), and Jian Sun(孙建). Chin. Phys. B, 2022, 31(5): 056201.
[13]	Raman spectroscopy investigation on the pressure-induced structural and magnetic phase transition in two-dimensional antiferromagnet FePS₃ Hong Zeng(曾鸿), Tingting Ye(叶婷婷), Peng Cheng(程鹏), Deyuan Yao(姚德元), and Junfeng Ding(丁俊峰). Chin. Phys. B, 2022, 31(5): 056109.
[14]	Dependence of nitrogen vacancy color centers on nitrogen concentration in synthetic diamond Yong Li(李勇), Xiaozhou Chen(陈孝洲), Maowu Ran(冉茂武), Yanchao She(佘彦超), Zhengguo Xiao(肖政国), Meihua Hu(胡美华), Ying Wang(王应), and Jun An(安军). Chin. Phys. B, 2022, 31(4): 046107.
[15]	Pressure-induced novel structure with graphene-like boron-layer in titanium monoboride Yuan-Yuan Jin(金园园), Jin-Quan Zhang(张金权), Shan Ling(凌山), Yan-Qi Wang(王妍琪), Song Li(李松), Fang-Guang Kuang(匡芳光), Zhi-Yan Wu(武志燕), and Chuan-Zhao Zhang(张传钊). Chin. Phys. B, 2022, 31(11): 116104.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Structures and phase transitions of ScH3 under high pressure

Cite this article:

Online attention

Structures and phase transitions of ScH₃ under high pressure