Second-Principles Model of BaTiO3 used on "Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials"

ULiège Dataverse2025-01-01 更新2026-04-17 收录

铁电材料模拟

第二原理计算

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https://dataverse.uliege.be/citation?persistentId=doi:10.58119/ULG/KD4XC6 数据链接链接失效反馈

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资源简介：

Second-principles MULTIBINIT model of BaTiO3 used in the second-principles calculations of the paper "Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials"

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2025-01-01

Second-Principles Model of BaTiO3 used on "Role of long-range dipolar interactions in the simulation of the properties of polar crystals using effective atomic potentials"

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