Nd3+ concentration-induced orthorhombic to tetragonal transition in LaNdCuO4: Structural and physical properties from atomistic simulation compound

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2025-06-17 DOI:10.1016/j.ssc.2025.116052

Joéslei L.O. Lucena, Carlos H.P. Silva, Otávio Melo Neto, Nilson S. Ferreira, Marcos V. dos S. Rezende

引用次数: 0

Abstract

The effect of Nd concentration at the La site on the structural and physical properties of LaNdCuO₄ was investigated by atomistic simulation. The results reveal that, when the Nd concentration increased, the structure changed from orthorhombic LaNdCuO₄ to a tetragonal configuration. It is observed that this substitution induces a variation of the chemical pressure within the unit cell. Interatomic distances are affected and then reflected in the lattice parameters. This structural transition leads to changes in physical properties such as elastic constants. The material becomes more ductile and more susceptible to elastic deformation, increasing its volume and decreasing its density. Our calculations indicate that this orthorhombic to tetragonal symmetry transition occurs at Nd concentrations above 23 %.

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Nd3+浓度诱导的LaNdCuO4的正交向四方转变：原子模拟化合物的结构和物理性质

通过原子模拟研究了La位Nd浓度对LaNdCuO4结构和物理性质的影响。结果表明，当Nd浓度增加时，LaNdCuO4的结构由正交结构转变为四方结构。可以观察到，这种取代引起了胞内化学压力的变化。原子间距离受到影响，然后反映在晶格参数中。这种结构转变导致物理性质的变化，如弹性常数。材料变得更有韧性，更容易受到弹性变形的影响，增加了它的体积，降低了它的密度。我们的计算表明，当Nd浓度高于23%时，这种正交向四方对称转变发生。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.