Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency
In the context of the development of materials, morphology control represents an important tool for tuning their properties, thus enabling their application on photocatalysis, energy conversion and other areas. In this work, DFT/B3LYP methodology was carried out to investigate the surface structure...
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| Veröffentlicht in: | Journal of materials science 2020-06, Vol.55 (16), p.6875-6890 |
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| container_title | Journal of materials science |
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| creator | da Silveira Lacerda, Luis Henrique de Lazaro, Sergio Ricardo |
| description | In the context of the development of materials, morphology control represents an important tool for tuning their properties, thus enabling their application on photocatalysis, energy conversion and other areas. In this work, DFT/B3LYP methodology was carried out to investigate the surface structure and the electronic, ferroelectric and magnetic properties of low index surfaces of the multiferroic PbNiO
3
material at the R3c crystalline phase. The results indicate that the surface energy increases in the following the order (110) |
| doi_str_mv | 10.1007/s10853-020-04526-5 |
| format | Article |
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3
material at the R3c crystalline phase. The results indicate that the surface energy increases in the following the order (110) < (012) < (111) < (001) < (101) < (100). These results allow us to predict the available morphologies, finding that six theoretical morphologies correspond to those reported experimentally, while nine morphologies have not yet been reported experimentally. The properties of the exposed surfaces for each morphology can be associated with the number of oxygen vacancies (
V
0
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6
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6
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3
material at the R3c crystalline phase. The results indicate that the surface energy increases in the following the order (110) < (012) < (111) < (001) < (101) < (100). These results allow us to predict the available morphologies, finding that six theoretical morphologies correspond to those reported experimentally, while nine morphologies have not yet been reported experimentally. The properties of the exposed surfaces for each morphology can be associated with the number of oxygen vacancies (
V
0
), and the presence of uncoordinated [NiO
6
] and [PbO
6
] clusters.</description><subject>Analysis</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry and Materials Science</subject><subject>Classical Mechanics</subject><subject>Computation & Theory</subject><subject>Crystallography and Scattering Methods</subject><subject>Energy conversion</subject><subject>Ferroelectric materials</subject><subject>Ferroelectricity</subject><subject>Investigations</subject><subject>Lattice vacancies</subject><subject>Magnetic properties</subject><subject>Materials Science</subject><subject>Morphology</subject><subject>Multiferroic materials</subject><subject>Polymer Sciences</subject><subject>Solid Mechanics</subject><subject>Surface energy</subject><subject>Surface structure</subject><subject>Vacancies</subject><issn>0022-2461</issn><issn>1573-4803</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>AFKRA</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNp9kc1rFTEUxQdR8Fn9B1wFXLmYevM1H-5KsVooCFrX4b7MzbzUeZMxyRTff2_aEaQbIZBw-Z1zTzhV9ZbDOQdoPyQOnZY1CKhBadHU-lm147qVtepAPq92AELUQjX8ZfUqpTsA0K3gu-p0e6AQKXuLE_PzPaXsR8w-zKycfCCW1ujQEsN5YMcQl0OYwviILzEsFLOnxIJjE-HAZm9_0oSZ2HGdsncUY_A2fWT3aHG2JzbQQvNA5fm6euFwSvTm731W_bj6dHv5pb75-vn68uKmtrIXue6QSCnqdOs4R45OCN63XQfoEAgU4DAoR63aS6BOWqV723f9vsV916tGyLPq3eZb4v5ay__MXVjjXFYaIVvdaMVBFup8o0acyPjZhRxLZIsDHb0NMzlf5hcNb0HJRj_Yvn8iKEym33nENSVz_f3bU1ZsrI0hpUjOLNEfMZ4MB_PQn9n6M6U_89if0UUkN1Eq8DxS_Jf7P6o_-Z6e7Q</recordid><startdate>20200601</startdate><enddate>20200601</enddate><creator>da Silveira Lacerda, Luis Henrique</creator><creator>de Lazaro, Sergio Ricardo</creator><general>Springer US</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>L6V</scope><scope>M7S</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><orcidid>https://orcid.org/0000-0001-5926-7074</orcidid></search><sort><creationdate>20200601</creationdate><title>Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency</title><author>da Silveira Lacerda, Luis Henrique ; 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In this work, DFT/B3LYP methodology was carried out to investigate the surface structure and the electronic, ferroelectric and magnetic properties of low index surfaces of the multiferroic PbNiO
3
material at the R3c crystalline phase. The results indicate that the surface energy increases in the following the order (110) < (012) < (111) < (001) < (101) < (100). These results allow us to predict the available morphologies, finding that six theoretical morphologies correspond to those reported experimentally, while nine morphologies have not yet been reported experimentally. The properties of the exposed surfaces for each morphology can be associated with the number of oxygen vacancies (
V
0
), and the presence of uncoordinated [NiO
6
] and [PbO
6
] clusters.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10853-020-04526-5</doi><tpages>16</tpages><orcidid>https://orcid.org/0000-0001-5926-7074</orcidid></addata></record> |
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| subjects | Analysis Characterization and Evaluation of Materials Chemistry and Materials Science Classical Mechanics Computation & Theory Crystallography and Scattering Methods Energy conversion Ferroelectric materials Ferroelectricity Investigations Lattice vacancies Magnetic properties Materials Science Morphology Multiferroic materials Polymer Sciences Solid Mechanics Surface energy Surface structure Vacancies |
| title | Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency |
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