Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos Structural and electronic properties of PbTio3: density functional theory applied to periodic models
<abstract language="eng">Calculations based on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to characterize the structural and electronic properties of PbTiO3. Two different slab terminations (PbO and TiO2) have been co...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sociedade Brasileira de Química
2005-02-01
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| Series: | Química Nova |
| Subjects: | |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422005000100003 |