Electronic Structure and Lattice Vibrations of Ca2CuO2Cl2: a hybrid density functional study
Citation:
Charles H. Patterson, Electronic Structure and Lattice Vibrations of Ca2CuO2Cl2: a hybrid density functional study, Physical Review B, 77, 11, 2008, 115111-1 - 115111-6Download Item:
PhysRevB.77.115111.pdf (PDF) 101.8Kb
Abstract:
The electronic structure and phonon modes of Ca
2
CuO
2
Cl
2
have been calculated using hybrid density
functional theory
HDFT
methods. The material is correctly predicted to be an antiferromagnetic insulator
with a band gap of around 2 eV. Lattice parameters and atomic positions are in good agreement with experi-
ment with a maximum error in lattice constant less than 2%. Phonon modes were calculated using HDFT
Hamiltonians containing Hartree-Fock
HF
exchange with weights of 0.2, 0.3, or 0.4. Phonon mode frequen-
cies typically shift upward by 4% on increasing the HF exchange weight by 0.1. Computed Cu-O stretching
modes of
E
u
symmetry at 615 and 334 cm
−1
are in good agreement with recently reported IR absorption
frequencies at 620 and 350 cm
−1
.
Sponsor
Grant Number
Higher Education Authority (HEA)
PRTLI-IITAC2
Author's Homepage:
http://people.tcd.ie/cpttrsonDescription:
PUBLISHED
Author: PATTERSON, CHARLES
Type of material:
Journal ArticleCollections:
Series/Report no:
Physical Review B77
11
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PhysicsDOI:
http://dx.doi.org/10.1103/PhysRevB.77.115111Licences: