$\rm LaVO_{3} /LaTiO_{3}$超晶格中的磁转变：DFT + MC研究
Magnetic Transition in $\rm LaVO_{3} /LaTiO_{3}$ superlattice: A DFT+MC study
摘要：
采用从头计算密度泛函理论和蒙特卡罗模拟方法，研究了由$\rm LaTiO_{3}$和$\rm LaVO_{3}$交替单层堆叠形成的超晶格中的磁相变. DFT推导的层内和层间交换相互作用参数用于MC模拟的伊辛自旋模型哈密顿量。在没有层间交换耦合的情况下，在比热中观察到两个尖锐的峰，表明在不同温度下$\rm LaTiO_{3}$和$\rm LaVO_{3}$层中存在两个独立的磁有序。包含层间耦合导致一个尖锐的峰值在较高的温度下与一个广泛的驼峰状功能在较低的温度下，在比热表明一个单一的磁相变到$C$型反铁磁相的超晶格。
英文摘要：
Magnetic phase transitions have been explored in a superlattice formed by stacking monolayers of $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ alternately, using ab-initio density functional theory (DFT) and Monte-Carlo (MC) simulations. DFT derived intra-layer and inter-layer exchange interaction parameters were used for the MC simulations on a Ising spin model Hamiltonian. Two sharp peaks observed in specific heat without the interlayer exchange coupling indicate two independent magnetic ordering in $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ layers at different temperatures. Inclusion of interlayer coupling leads to one sharp peak at higher temperature with a broad hump like feature at lower temperature in specific heat indicating a single magnetic phase transition to $C$-type antiferromagnetic phase in the superlattice.
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