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First-principles study of Sn2P2Se6 ferroelectrics

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Caracas, R. Gonze, Xavier [UCL]

We have investigated the electronic, structural, and dielectric properties of the ferroelectric Sn2P2Se6 using the local density approximation of the density functional theory. The charge density analysis reveals the existence of isolated [P2Se6] groups and Sn atoms, which are weakly bonded to each other. The band structure is made of weakly dispersive bands, which are assigned to different atomic and/or molecular orbitals. The electronic gap is on the order of similar to1 eV. The theoretical determination of the structure underestimates the unit cell parameters (up to 6%) and the Sn-Se interatomic bond distances (up to 11%) with respect to the experimental results, while the agreement is excellent (within 1% for bond lengths) in the description of the [P2Se6] group geometry. The Born effective charges of P and Se are much more anisotropic than those of Sn. The computed spontaneous polarization is on the order of 15 muC cm(-2).

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2002
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 66, no. 10, p. 104106:1-7 (2002)
Peer reviewed yes
Publisher American Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Caracas, R. ; Gonze, Xavier. First-principles study of Sn2P2Se6 ferroelectrics. In: Physical review. B, Condensed matter and materials physics, Vol. 66, no. 10, p. 104106:1-7 (2002)
Permanent URL http://hdl.handle.net/2078.1/41633