鐵電材料因其獨特的極性和電場可切換性質，在微電子和能量轉換等多個領域有著廣泛的應用。然而，尋找新的鐵電材料面臨挑戰(zhàn)，主要是因為準確預測材料的極化和電場可切換性質往往需要與其非極性相進行比較，而對于許多極性材料來說，這樣的非極性相要么不存在，要么還未被發(fā)現(xiàn)。此外，盡管已有研究通過高通量第一性原理方法生成了大量潛在鐵電材料的數(shù)據(jù)庫，但這些工作往往沒有區(qū)分材料的合成可能性和穩(wěn)定性，也忽略了數(shù)據(jù)庫中缺少非極性對應相的極性化合物。

來自美國勞倫斯伯克利國家實驗室的Francesco Ricci等，提出了一種新的高通量篩選流程，旨在系統(tǒng)地發(fā)現(xiàn)新的鐵電材料。作者通過自動為1978個極性結構生成非極性參考結構，計算了極性與非極性相之間的極化差和能量勢壘，從而篩選出潛在的鐵電材料。他們的研究聚焦于182個潛在的鐵電材料，并基于極化程度和極性–非極性能量差異，實施了一種系統(tǒng)的評級策略。此外，通過綜合考慮材料的穩(wěn)定性和合成可能性，以及與文獻調研相結合的方式，揭示了約130種作為鐵電材料未被研究的有潛力的材料。

Fig. 2 Summary of the screening process and number of structures in output at each step.?

這項工作不僅為新鐵電材料的發(fā)現(xiàn)提供了新的途徑，也為未來的實驗和理論研究奠定了基礎，展示了大量有前景的候選材料，對于擴展鐵電材料的應用范圍和深入理解其物理性質具有重要意義。該文近期發(fā)布于npj Computational Materials 10: 15 (2024)。

Editorial Summary

Ferroelectric materials, with their unique polar properties and switchable electric fields, find widespread applications across various domains, including microelectronics and energy conversion. However, the quest for new ferroelectric materials faces challenges, primarily due to the necessity of accurately predicting the materials’ polarization and electric field switchability, often requiring comparison with their non-polar counterparts. Unfortunately, such non-polar phases are either non-existent or undiscovered for many polar materials. Furthermore, although existing studies have generated extensive databases of potential ferroelectric materials using high-throughput first-principles methods, these efforts often fail to differentiate materials based on their synthesizability and stability, overlooking the absence of corresponding non-polar phases in the databases. In this work, Francesco Ricci et al. from the Lawrence Berkeley National Laboratory, introduced a novel high-throughput screening process aimed at systematically discovering new ferroelectric materials. By automatically generating non-polar reference structures for 1978 polar structures and calculating the polarization difference and energy barriers between polar and non-polar phases, the process identified potential ferroelectric materials. The study focused on 182 potential ferroelectric materials, employing a systematic ranking strategy based on polarization levels and energy differences between polar and non-polar phases. Moreover, by considering the materials’ stability and synthesizability, combined with literature research, the authors unveiled about 130 materials with potential ferroelectric properties that have not been researched previously. This work not only opens new avenues for the discovery of new ferroelectric materials, but also lays the foundation for future experimental and theoretical explorations, presenting a plethora of promising candidates. The study significantly contributes to expanding the application range of ferroelectric materials and deepening our understanding of their physical properties. This work was recently published in npj Computational Materials 10: 15 (2024).

原文Abstract及其翻譯

Candidate ferroelectrics via ab initiohigh-throughput screening of polar materials (通過從頭算高通量篩選極性材料發(fā)現(xiàn)候選鐵電材料)

Francesco Ricci,?Sebastian E. Reyes-Lillo,?Stephanie A. Mack?&?Jeffrey B. Neaton

Abstract?Ferroelectrics are a class of polar and switchable functional materials with diverse applications, from microelectronics to energy conversion. Computational searches for new ferroelectric materials have been constrained by accurate prediction of the polarization and switchability with electric field, properties that, in principle, require a comparison with a nonpolar phase whose atomic-scale unit cell is continuously deformable from the polar ground state. For most polar materials, such a higher-symmetry nonpolar phase does not exist or is unknown. Here, we introduce a general high-throughput workflow that screens polar materials as potential ferroelectrics. We demonstrate our workflow on 1978 polar structures in the Materials Project database, for which we automatically generate a nonpolar reference structure using pseudosymmetries, and then compute the polarization difference and energy barrier between polar and nonpolar phases, comparing the predicted values to known ferroelectrics. Focusing on a subset of 182 potential ferroelectrics, we implement a systematic ranking strategy that prioritizes candidates with large polarization and small polar-nonpolar energy differences. To assess stability and synthesizability, we combine information including the computed formation energy above the convex hull, the Inorganic Crystal Structure Database id number, a previously reported machine learning-based synthesizability score, and ab initio phonon band structures. To distinguish between previously reported ferroelectrics, materials known for alternative applications, and lesser-known materials, we combine this ranking with a survey of the existing literature on these candidates through Google Scholar and Scopus databases, revealing ~130 promising materials uninvestigated as ferroelectric. Our workflow and large-scale high-throughput screening lays the groundwork for the discovery of novel ferroelectrics, revealing numerous candidates materials for future experimental and theoretical endeavors.

摘要?鐵電材料是一類具有極性和可切換特性的功能材料，在從微電子到能量轉換等多個領域都有廣泛的應用。目前，計算搜索新的鐵電材料受到了一個限制，即準確預測極化和電場可切換性。這通常需要與一個高對稱性的非極性相進行對比，而這種相對于許多極性材料來說要么不存在，要么尚未被發(fā)現(xiàn)。在本文中，我們介紹了一種全新的高通量篩選流程，專門針對作為潛在鐵電材料的極性材料進行篩選。我們在Materials Project數(shù)據(jù)庫中對1978個極性結構進行了演示，為它們自動生成了一個非極性參考結構，并計算了極性與非極性相之間的極化差及能量勢壘，并將其與已知的鐵電材料進行了比較。我們特別關注了182種潛在的鐵電材料，并實施了一種系統(tǒng)化的評級策略，優(yōu)先選擇那些極化大且極性與非極性能量差異小的候選材料。為了評估這些材料的穩(wěn)定性和合成可能性，我們綜合考慮了包括計算出的形成能、無機晶體結構數(shù)據(jù)庫中的ID編號、之前報道的基于機器學習的合成可能性評分以及從頭算聲子帶結構等信息。我們通過與Google Scholar和Scopus數(shù)據(jù)庫中已有文獻的調研相結合的方式，對材料進行了進一步的分類，以區(qū)分之前報道的鐵電材料、已知用于其他應用的材料以及較不為人知的材料，從而發(fā)現(xiàn)了約130種作為鐵電材料尚未被研究的有潛力的材料。我們的工作流程和大規(guī)模高通量篩選方法為新鐵電材料的發(fā)現(xiàn)奠定了基礎，揭示了大量待進一步實驗和理論研究的候選材料。