%0 Journal Article %1 WOS:000244406600007 %A Diniz, E M %A Paschoal, C W A %C THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND %D 2007 %I PERGAMON-ELSEVIER SCIENCE LTD %J JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS %K imported %N 2 %P 153-157 %R 10.1016/j.jpcs.2006.10.001 %T Atomistic simulation of the crystal structure and bulk properties of RE(TiTa)O-6 (RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb) compounds %V 68 %X In this work we have employed a static lattice simulation technique to modeling the crystal structures and some bulk properties of the RE(TiTa)O-6 compounds, where RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb. The generated interionic potentials adjust well the structural parameters of the compounds. With the obtained potential parameters we have simulated bulk properties, such as elastic and dielectric constants, bulk modulus and lattice energy as well as structural features, such as bond distances, orthorhombic strain and octahedral distortions. (c) 2006 Elsevier Ltd. All rights reserved.

@article{WOS:000244406600007, abstract = {In this work we have employed a static lattice simulation technique to modeling the crystal structures and some bulk properties of the RE(TiTa)O-6 compounds, where RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb. The generated interionic potentials adjust well the structural parameters of the compounds. With the obtained potential parameters we have simulated bulk properties, such as elastic and dielectric constants, bulk modulus and lattice energy as well as structural features, such as bond distances, orthorhombic strain and octahedral distortions. (c) 2006 Elsevier Ltd. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND}, author = {Diniz, E M and Paschoal, C W A}, biburl = {https://www.bibsonomy.org/bibtex/29a295dd0cacd62c40b60a75730b892b7/ppgfis_ufc_br}, doi = {10.1016/j.jpcs.2006.10.001}, interhash = {bdfd982e26db47e9d6373bbdfe074bd4}, intrahash = {9a295dd0cacd62c40b60a75730b892b7}, issn = {0022-3697}, journal = {JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS}, keywords = {imported}, number = 2, pages = {153-157}, publisher = {PERGAMON-ELSEVIER SCIENCE LTD}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Atomistic simulation of the crystal structure and bulk properties of RE(TiTa)O-6 (RE = Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Y, Er and Yb) compounds}, tppubtype = {article}, volume = 68, year = 2007 }