Atomic distribution and local structure in charge-ordered La 1 ∕ 3 Ca 2 ∕ 3 Mn O 3
Atomic distribution and local structure in charge-ordered La 1 ∕ 3 Ca 2 ∕ 3 Mn O 3
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DOI：
10.1103/physrevb.73.144401
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发表时间：
2006-04
影响因子：
3.7
通讯作者：
F. Tang;Z. Xiaoyue
中科院分区：
文献类型：
--
作者：
F. Tang;Z. Xiaoyue
Atomic simulation has been performed to investigate atomic distribution and local structure in ${\mathrm{La}}_{1∕3}{\mathrm{Ca}}_{2∕3}\mathrm{Mn}{\mathrm{O}}_{3}$. It is found that $\mathrm{La}∕\mathrm{Ca}$ ordering along with ${\mathrm{Mn}}^{3+}$ and ${\mathrm{Mn}}^{4+}$ stripes is more energetically favorable than $\mathrm{La}∕\mathrm{Ca}$ disordering at low temperature $(0--50\phantom{\rule{0.3em}{0ex}}\mathrm{K})$. Apart from the Wigner-stripe and bistripe models, the simulation reveals another possible and energetically stable charge-ordered model: a layer-stripe model with ${\mathrm{La}}^{3+}$ and ${\mathrm{Mn}}^{3+}$ ions forming a $\mathrm{La}\mathrm{Mn}{\mathrm{O}}_{3}$-like local structure, whereas ${\mathrm{Ca}}^{2+}$ and ${\mathrm{Mn}}^{4+}$ form a $\mathrm{Ca}\mathrm{Mn}{\mathrm{O}}_{3}$-like local structure. It is also found that in these three stripe models, especially in the layer-stripe model, the local structure is very different from its average structure. It is expected that such cation distribution and local structure may be a compositional and structural representation of phase separation in doped manganites.
Atomic simulation has been performed to investigate atomic distribution and local structure in ${\mathrm{La}}_{1∕3}{\mathrm{Ca}}_{2∕3}\mathrm{Mn}{\mathrm{O}}_{3}$. It is found that $\mathrm{La}∕\mathrm{Ca}$ ordering along with ${\mathrm{Mn}}^{3+}$ and ${\mathrm{Mn}}^{4+}$ stripes is more energetically favorable than $\mathrm{La}∕\mathrm{Ca}$ disordering at low temperature $(0--50\phantom{\rule{0.3em}{0ex}}\mathrm{K})$. Apart from the Wigner-stripe and bistripe models, the simulation reveals another possible and energetically stable charge-ordered model: a layer-stripe model with ${\mathrm{La}}^{3+}$ and ${\mathrm{Mn}}^{3+}$ ions forming a $\mathrm{La}\mathrm{Mn}{\mathrm{O}}_{3}$-like local structure, whereas ${\mathrm{Ca}}^{2+}$ and ${\mathrm{Mn}}^{4+}$ form a $\mathrm{Ca}\mathrm{Mn}{\mathrm{O}}_{3}$-like local structure. It is also found that in these three stripe models, especially in the layer-stripe model, the local structure is very different from its average structure. It is expected that such cation distribution and local structure may be a compositional and structural representation of phase separation in doped manganites.