Effect of Pressure on Cesium Iodide Band Gap

doi:10.3866/PKU.WHXB201707031

物理化学学报 >> 2018, Vol. 34 >> Issue (2): 208-212.doi: 10.3866/PKU.WHXB201707031

所属专题：密度泛函理论中的化学概念专刊

Effect of Pressure on Cesium Iodide Band Gap

CEDILLO Andrés^1,*(),CORTONA Pietro²

¹ Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, 09340 México, DF, México
² Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Université Paris-Saclay, CentraleSupélec, Grande Voie des Vignes, F-92295 Chatenay-Malabry, France

收稿日期:2017-05-05 发布日期:2017-11-13
通讯作者: CEDILLO Andrés E-mail:cedillo@xanum.uam.mx

Effect of Pressure on Cesium Iodide Band Gap

Andrés CEDILLO^1,*(),Pietro CORTONA²

¹ Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, 09340 México, DF, México
² Laboratoire Structures, Propriétés et Modélisation des Solides, CNRS UMR 8580, Université Paris-Saclay, CentraleSupélec, Grande Voie des Vignes, F-92295 Chatenay-Malabry, France

Received:2017-05-05 Published:2017-11-13
Contact: Andrés CEDILLO E-mail:cedillo@xanum.uam.mx

摘要/Abstract

摘要：

The evolution of cesium iodide band gap as a function of pressure is studied in the range from 0 to 60 GPa. Within this range, two structural phase transitions occurred, and the band gap was affected by the compression pressure and structural rearrangement. The band gap estimation under pressure, as obtained by the density functional theory methods, successfully reproduced the experimental trend of the optical gap and electrical resistivity, namely, a general decreasing tendency, an early maximum, and a discontinuous peak around 40 GPa.

关键词: Pressure-induced phase transition, Crystalline structure, Band gap, Resistivity

Abstract:

Key words: Pressure-induced phase transition, Crystalline structure, Band gap, Resistivity

CEDILLO Andrés,CORTONA Pietro. Effect of Pressure on Cesium Iodide Band Gap[J]. 物理化学学报, 2018, 34(2), 208-212. doi: 10.3866/PKU.WHXB201707031

Andrés CEDILLO,Pietro CORTONA. Effect of Pressure on Cesium Iodide Band Gap[J]. Acta Phys. -Chim. Sin. 2018, 34(2), 208-212. doi: 10.3866/PKU.WHXB201707031

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201707031

https://www.whxb.pku.edu.cn/CN/Y2018/V34/I2/208

参考文献

1	Nelson D. A. Jr. ; Ruoff A. L. Phys. Rev. Lett. 1979, 42, 383.
2	Besson J. M. ; Itie J. P. ; Weill G. ; Makarenko I. J. Phys. Lett. 1982, 43, 401.
3	Asaumi K. ; Kondo Y. Solid State Comm. 1981, 40, 715.
4	Asaumi K. Phys. Rev. B 1984, 29, 1118.
5	Huang T. L. ; Ruoff A. L. Phys. Rev. B 1984, 29, 1112.
6	Itie J. ; Polian A. ; Besson J. J. Phys. Coll. 1984, 45, 47.
7	Knittle E. ; Jeanloz R. Science 1984, 223, 53.
8	Huang T. L. ; Brister K. E. ; Ruoff A. L. Phys. Rev. B 1985, 30, 2968.
9	Brister K. E. ; Vohra Y. K. ; Ruoff A. L. Phys. Rev. B 1985, 31, 4657.
10	Knittle E. ; Jeanloz R. J. Phys. Chem. Solids 1985, 46, 1179.
11	Knittle E. ; Rudy A. ; Jeanloz R. Phys. Rev. B 1985, 31, 588.
12	Reichlin R. ; Ross M. ; Martin S. ; Goettel K. A. Phys. Rev. Lett. 1986, 56, 2858.
13	Vohra Y. K. ; Brister K. E. ; Weir S. T. ; Duclos S. J. ; Ruoff A. L. Science 1986, 231, 1136.
14	Williams Q. ; Jeanloz R. Phys. Rev. Lett. 1986, 56, 163.
15	Aidun J. ; Bukowinski M. S. T. ; Ross M. Phys. Rev. B 1984, 29, 2611.
16	Christensen N. E. ; Satpathy S. Phys. Rev. Lett. 1985, 55, 600.
17	Satpathy S. ; Christensen N. E. ; Jepsen O. Phys. Rev. B 1985, 32, 6793.
18	Vohra Y. K. ; Duclos S. J. ; Ruoff A. L. Phys. Rev. Lett. 1985, 54, 570.
19	Satpathy S. Phys. Rev. B 1986, 33, 8706.
20	Baroni S. ; Giannozzi P. Phys. Rev. B 1987, 35, 765.
21	Cedillo, A. ; Vela, A. ; Gázquez, J. L. Structural Phase Transitions in Cesium Halides. In Density Functional Methods in Chemistry; Labanowski, J. K., Andzelm, J. W. Eds. ; Springer: New York, USA, 1991; pp. 293–306. doi: 10.1007/978-1-4612-3136-3_19
22	Mao H. K. ; Wu Y. ; Hemley R. J. ; Chen L. C. ; Shu J. F. ; Finger L. W. Cox D. E. Phys. Rev. Lett. 1990, 64, 1749.
23	Winkler B. ; Milman V. J. Phys. Condens. Matter 1997, 9, 9811.
24	Xu Y. ; Tse J. S. ; Oganov. A.R. ; Cui. T. ; Wang H. ; Ma Y. ; Zou G. Phys. Rev. B 2009, 79, 144110.
25	Babushkin A. N. High Pressure Res. 1991, 6, 349.
26	Eremets M. I. ; Shimizu K. ; Kobayashi T. C. ; Amaya K. J. Phys. Condens. Matter 1998, 10, 11519.
27	Breskin A. Nucl. Instrum. Meth. Phys. Res. A 1996, 371, 116.
28	Va'vra J. ; Breskin A. ; Buzulutskov A. ; Chechik R. ; Shefer E. Nucl. Instrum. Meth. Phys. Res. A 1997, 387, 154.
29	Sham L. J. ; Schlüter M. Phys. Rev. Lett. 1983, 51, 1888.
30	Perdew J. P. Int. J. Quantum Chem. Symp. 1986, 19, 497.
31	Perdew J. P. ; Yang W. ; Burke K. ; Yang Z. ; Gross E. K. U. ; Scheffler M. ; Scuseria G. E. ; Henderson T. M. ; Zhang I. Y. ; Ruzsinszky A. ; et al Proc. Natl. Acad. Sci. 2017, 114, 2801.
32	Gonze X. ; Amadon B. ; Anglade P. M. ; Beuken J. M. ; Bottin F. ; Boulanger P. ; Bruneval F. ; Caliste D. ; Caracas R. ; C?té M. ; et al Comput. Phys. Comm. 2009, 180, 2582.
33	Gonze X. ; RignaneseI G. M. ; Verstraete M. ; Beuken J. M. ; Pouillon Y. ; Caracas R. ; Jollet F. ; Torrent M. ; Zerah G. ; Mikami M. ; et al Z. Kristallogr. 2005, 220, 558.
34	Bl?chl P. E. Phys. Rev. B 1994, 50, 17953.
35	Torrent M. ; Jollet F. ; Bottin F. ; Zerah G. ; Gonze X. Comput. Mat. Sci. 2008, 42, 337.
36	Perdew J. P. ; Burke K. ; Ernzerhof M. Phys. Rev. Lett. 1996, 77, 3865.
37	Perdew J. P. ; Ruzsinszky A. ; Csonka G. I. ; Vydrov O. A. ; Scuseria G. E. ; Constantin L.A. ; Zhou X. ; Burke K. Phys. Rev. Lett. 2008, 100, 136406.
38	Cortona P. Phys. Rev. B 1992, 46, 2008.
39	Demichelis R. ; Civalleri B. ; D'Arco P. ; Dovesi R. Int. J. Quantum Chem. 2010, 110, 2260.
40	Cedillo A. ; Torrent M. ; Cortona P. J. Phys. Condens. Matter 2016, 28, 185401.
41	Buongiorno M. ; Baroni S. ; Giannozzi P. Phys. Rev. Lett. 1992, 69, 1069.
42	Lipp M. J. ; Yoo C. H. ; Strachan D. ; Daniels W. B. Phys. Rev. B 2006, 73, 085121.

Effect of Pressure on Cesium Iodide Band Gap

Effect of Pressure on Cesium Iodide Band Gap

RichHTML

PDF

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 0

Metrics

推荐阅读 0