Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory

机译：基于第一原理密度泛函理论的材料信息学对钙钛矿型氧化物介电常数的描述

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Dielectric materials that can realize downsizing and higher performance in electric devices are in demand. Perovskite-type materials of the form ABO are potential candidates. However, because of the numerous conceivable compositions of perovskite-type oxides, finding the best composition is technically difficult. To obtain a reasonable guideline for material design, we aim to clarify the relationship between the dielectric constants and other physical and chemical properties of perovskite-type oxides using first-principles density functional theory (DFT) and partial least-squares regression analysis. The more important factors affecting the dielectric constants are predicted based on variable importance in projection (VIP) scores. The dielectric constant strongly correlates with the ionicity of the B cations and the density of states of the conduction bands of the B cations.

机译：需要能够实现电气设备的小型化和高性能的介电材料。 ABO形式的钙钛矿型材料是潜在的候选材料。然而，由于钙钛矿型氧化物的许多可能的组成，因此在技术上难以找到最佳的组成。为了获得合理的材料设计指南，我们旨在使用第一原理密度泛函理论（DFT）和偏最小二乘回归分析来阐明钙钛矿型氧化物的介电常数与其他物理和化学性质之间的关系。基于投影（VIP）分数的可变重要性，可以预测影响介电常数的更重要因素。介电常数与B阳离子的离子性和B阳离子的导带的状态密度密切相关。

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期刊名称 Science and Technology of Advanced Materials
作者
Yusuke Noda; Masanari Otake; Masanobu Nakayama;
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年(卷),期 2020(21),1
年度 2020
页码 -1
总页数 8
原文格式 PDF
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关键词
Perovskite-type oxides; partial least-squares regression analysis; first-principles calculations; materials informatics; dielectric materials;

机译：钙钛矿型氧化物;偏最小二乘回归分析;第一性原理计算;材料信息学;介电材料;

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专利

1. Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory [J] . Yusuke Noda, Masanari Otake, Masanobu Nakayama Science and technology of advanced materials . 2020,第1期

机译：通过材料信息学用第一原理密度函数理论的钙钛矿型氧化物介电常数描述符
2. Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior? [J] . Tilak Das, Giovanni Di Liberto, Sergio Tosoni, Journal of chemical theory and computation: JCTC . 2019,第11期

机译：3D金属氧化物的带隙和混合密度函数理论的拟氧化物材料：介电依赖性功能优越吗？
3. Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index [J] . Ioannis Petousis, Wei Chen, Geoffroy Hautier, Physical review. B, Condensed Matter And Materials Physics . 2016,第11期

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4. Computational Materials Design of Rare-Earth-Based Fast Oxygen Ion Conductors by First-Principles Simulation Based on Density Functional Theory [C] . Mamoru Sakaue, Hideaki Kasai . 2015

机译：基于密度泛函理论的第一性原理模拟稀土基快速氧离子导体的计算材料设计
5. First-principles density functional theory study of cobalt (hydr)oxides and titanium dioxide for electrochemical oxygen evolution. [D] . Chen, Jia. 2013

机译：氧化钴（氢）和二氧化钛用于电化学放氧的第一原理密度泛函理论研究。
6. Feasibility of Predicting Static Dielectric Constants of Polymer Materials: A Density Functional Theory Method [O] . Zheng Tang, Chaofan Chang, Feng Bao, 2021

机译：预测聚合物材料静电介电常数的可行性：密度函数理论方法
7. Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory [O] . Yusuke Noda, Masanari Otake, Masanobu Nakayama 2020

机译：通过材料信息学用第一原理密度函数理论的钙钛矿型氧化物介电常数描述符

Descriptors for dielectric constants of perovskite-type oxides by materials informatics with first-principles density functional theory

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