OPTICAL NEAR-ZONE-CENTER PHONONS AND THEIR INTERACTION WITH ELECTRONS IN YBA2CU3O7 - RESULTS OF THE LOCAL-DENSITY APPROXIMATION

被引:163
作者
RODRIGUEZ, CO [1 ]
LIECHTENSTEIN, AI [1 ]
MAZIN, II [1 ]
JEPSEN, O [1 ]
ANDERSEN, OK [1 ]
METHFESSEL, M [1 ]
机构
[1] FRITZ HABER INST,W-1000 BERLIN 33,GERMANY
来源
PHYSICAL REVIEW B | 1990年 / 42卷 / 04期
关键词
D O I
10.1103/PhysRevB.42.2692
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Ab initio frozen-phonon calculations were performed for YBa2Cu3O7 for the five Ag Raman-active and for two B1u infrared-active optical q=0 modes, with use of the local-density approximation and the full-potential linear-muffin-tin- orbital method. The full Ag dynamical matrix was calculated using 98 k points in the 1/8 Brillouin zone. The theoretical and experimental equilibrium structures and phonon frequencies agree well. Phonon linewidths q, due to electronic intraband transitions in the normal state, and electron-phonon coupling constants q==q/[N(0) 2] were calculated for the Ag modes and small, transverse q. We estimate that 1 for the sum over all modes. The phonon shifts and broadenings observed for T<Tc by Raman scattering are well accounted for by conventional strong-coupling theory and our calculated electron-phonon coupling. © 1990 The American Physical Society.
引用
收藏
页码:2692 / 2695
页数:4
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