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首页> 外文期刊>Physica, B. Condensed Matter >Thermal properties of (LaMnO_3)_m/(SrMnO_3)_n superlattice
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Thermal properties of (LaMnO_3)_m/(SrMnO_3)_n superlattice

机译：（LaMnO_3）_m /（SrMnO_3）_n超晶格的热学性质

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摘要

Classical atomistic simulations based on the lattice dynamics theory and Born coreshell model were performed to systematically study the crystal structure and thermal properties of (LaMnO_3)_m/(SrMnO _3)_n superlattice. We calculate thermal properties such as the coefficient of thermal expansion, phonon density of states, specific heat and Debye temperature at different temperatures and for different Sr-doping concentrations. It is found that the lattice constants b and c of superlattice increase, but a reduces as the temperature increases. Both the specific heat of constant volume and the coefficient of thermal expansion of (LaMnO _3)_m/(SrMnO_3)_n superlattice reduce with the increasing of Sr-doping concentrations. Debye temperature of (LaMnO_3)_m/(SrMnO_3)_n superlattice increases from about 630 to 800 K when Sr-doping concentration increases from 0 to 34. Some simulation results correspond with experimental data, and we anticipate that our results will be helpful to select the base on which LaMnO_3/SrMnO_3 materials are prepared.
机译：进行了基于晶格动力学理论和Born核壳模型的经典原子模拟，系统地研究了（LaMnO_3）_m /（SrMnO _3）_n超晶格的晶体结构和热学性质。我们在不同的温度和不同的Sr掺杂浓度下计算热性能，例如热膨胀系数，状态声子密度，比热和德拜温度。发现超晶格的晶格常数b和c增加，但是随着温度升高a降低。随着Sr掺杂浓度的增加，恒定体积的比热和（LaMnO_3）_m /（SrMnO_3）_n超晶格的热膨胀系数均降低。当Sr掺杂浓度从0增加到34时，（LaMnO_3）_m /（SrMnO_3）_n超晶格的德拜温度从约630升高到800K。一些模拟结果与实验数据相符，我们预期我们的结果将有助于选择制备LaMnO_3 / SrMnO_3材料的基础。

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