First principles calculations of lattice dynamics and ionicity in La2CuO4 and YBa2Cu3O7

✍ Scribed by R.E. Cohen; W.E. Pickett; H. Krakauer; L.L. Boyer

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 163 KB
• Volume: 153-155
• Category: Article
• ISSN: 0921-4534
• DOI: 10.1016/0921-4534(88)90552-7

✦ Synopsis

Studies of the lattice dynamics of La2CuO 4 and YBa2Cu307 using both a non-empirical ionic model and the linearized augmented plane wave (LAPW) method show that ionic contributions are important in the high temperature oxide superconductors. Preliminary frozen phonon calculations with the LAPW method show large enhancements of electron phonon matrix elements over the rigid muffin tin approximations. Calculated phonon frequencies are in good agreement with Raman and infrared data.