Low-temperature crystal structure of (formula presented) perovskite: An ab initio total energy study

Physical Review B - Condensed Matter and Materials Physics

Volumn 65, Issue 19, 2002, Pages 1-4

  Magyari Kope B ^a   Vitos, L ^a,b   Grimvall, G ^a   Johansson, B ^a   Kollar J ^b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b WIGNER RESEARCH CENTRE FOR PHYSICS   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038276071     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.65.193107     Document Type: Article

References (26)

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16. The instability at R point in cubic (formula presented) is comparable to that found in the cubic (formula presented) while the M point instability is considerably reduced in (formula presented) indicating a less distorted structure.
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22. In the calculations the exchange-correlation term was treated within the local-density approximation. The EMTO basis set included s, p, and d orbitals and the one-electron equations were solved within the scalar relativistic and soft-core approximations. The Brillouin-zone sampling was performed by using 384 uniformly distributed k points in the full Brillouin zone. The total energy of (formula presented) perovskite has been calculated for ten volumes, from 33 to 58 (formula presented) per f.u. and for ten Θ values between 0 and 0.05, corresponding to average tilt angles 0° and 10.5°.
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