Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method

التفاصيل البيبلوغرافية
العنوان: Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
المؤلفون: Yang, Wooil, Jang, Bo Gyu, Son, Young-Woo, Jhi, Seung-Hoon
سنة النشر: 2022
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Strongly Correlated Electrons
الوصف: 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.
نوع الوثيقة: Working Paper
DOI: 10.1088/1361-648X/ac6c69
URL الوصول: http://arxiv.org/abs/2205.02972
رقم الأكسشن: edsarx.2205.02972
قاعدة البيانات: arXiv
الوصف
DOI:10.1088/1361-648X/ac6c69