论文标题
使用自洽扩展哈伯德功能法计算的抗铁磁氧化物的晶格动力学特性
Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
论文作者
论文摘要
我们通过使用自一致的哈伯德功能研究了抗铁磁过渡金属氧化物的晶格动力学。我们通过在密度功能理论的框架内以自兼而有的现场和地点哈伯德相互作用来计算氧化物的基态。现场和地点哈伯德术语修复了与局部和半局部功能中与电子自我相互作用相关的误差。除了现场哈伯德术语外，还包含了间隔术语，还会产生过渡金属氧化物的准确声子分散。计算出的诞生有效费用和高频介电常数与实验非常吻合。我们的研究提供了一套计算廉价且准确的第一原理计算，以实现强相关的材料和相关现象。
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined self-consistently within the framework of density functional theory. The on-site and intersite Hubbard terms fix the errors associated with the electron self-interaction in the local and semilocal functionals. Inclusion of the intersite Hubbard terms in addition to the on-site Hubbard terms produces accurate phonon dispersion of the transition-metal oxides. Calculated Born effective charges and high-frequency dielectric constants are in good agreement with experiment. Our study provides a computationally inexpensive and accurate set of first-principles calculations for strongly-correlated materials and related phenomena.
