First-Principles Calculations for Pressure-Induced Structural Transition of Sr2CuO3

被引：2

作者：

Kodera, Mitsuru ^{[1
]}

Oguchi, Tamio ^{[1
,2
]}

机构：

[1] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

[2] Japan Sci & Technol Agcy, Core Res Evolut Sci & Technol, Chiyoda Ku, Tokyo 1020075, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 09期

关键词：

pressure-induced structural transition; first-principles calculations; Sr2CuO3; ionic interaction; electronic structure; ELECTRONIC BAND-STRUCTURE; CHAIN CUPRATE SR2CUO3; PLANE-WAVE METHOD; MAGNETIC-SUSCEPTIBILITY; TRANSPORT; SRCUO2;

D O I：

10.1143/JPSJ.81.094701

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the pressure-induced structural transition of Sr2CuO3 using first-principles calculations. A structural transition with the space-group change from Immm to Ammm is found around 34 GPa, which is in good agreement with experiment (30 GPa). It is concluded that a change in the coordination number of Sr ion in Sr2CuO3 with Ammm plays a crucial role on determining the relative stability when pressure is applied.

引用

页数：4

共 23 条

[1]

AI-Mamouri M, 1994, NATURE, V369, P382, DOI DOI 10.1038/369382a0

[2] MAGNETIC-SUSCEPTIBILITY AND LOW-TEMPERATURE STRUCTURE OF THE LINEAR-CHAIN CUPRATE SR2CUO3 [J].

AMI, T ;

CRAWFORD, MK ;

HARLOW, RL ;

WANG, ZR ;

JOHNSTON, DC ;

HUANG, Q ;

ERWIN, RW .

PHYSICAL REVIEW B, 1995, 51 (09) :5994-6001

[3] A NEW FAMILY OF COPPER-OXIDE SUPERCONDUCTORS SRN+1CUNO2N+1+DELTA STABILIZED AT HIGH-PRESSURE [J].

HIROI, Z ;

TAKANO, M ;

AZUMA, M ;

TAKEDA, Y .

NATURE, 1993, 364 (6435) :315-317

[4] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[5] MUON-SPIN-ROTATION MEASUREMENTS IN INFINITE-LAYER AND INFINITE-CHAIN CUPRATE ANTIFERROMAGNETS - CA0.86SR0.14CUO2 AND SR2CUO3 [J].

KEREN, A ;

LE, LP ;

LUKE, GM ;

STERNLIEB, BJ ;

WU, WD ;

UEMURA, YJ ;

TAJIMA, S ;

UCHIDA, S .

PHYSICAL REVIEW B, 1993, 48 (17) :12926-12935

[6] Gigantic optical nonlinearity in one-dimensional Mott-Hubbard insulators [J].

Kishida, H ;

Matsuzaki, H ;

Okamoto, H ;

Manabe, T ;

Yamashita, M ;

Taguchi, Y ;

Tokura, Y .

NATURE, 2000, 405 (6789) :929-932

[7] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[8] Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale [J].

Kokalj, A .

COMPUTATIONAL MATERIALS SCIENCE, 2003, 28 (02) :155-168

[9] First-principles study of ground, excitonic, and hole states in Sr2CuO3 [J].

Mackrodt, WC ;

Gotsis, HJ .

PHYSICAL REVIEW B, 2000, 62 (16) :10728-10736

[10] Magnetic susceptibility of ideal spin 1/2 Heisenberg antiferromagnetic chain systems, Sr2CuO3 and SrCuO2 [J].

Motoyama, N ;

Eisaki, H ;

Uchida, S .

PHYSICAL REVIEW LETTERS, 1996, 76 (17) :3212-3215

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