Rh2Cd5的形成、稳定性及其与RhCd和Rh3Cd5−δ的结构相关性(δ ~ 0.56)

IF 0.9 4区材料科学 Q3 CRYSTALLOGRAPHY

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-04-25 DOI:10.1515/zkri-2022-0008

Nilanjan Roy, B. Koley, Harshit, P. Jana

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引用次数: 0

摘要

基于电子结构计算和化学键法，研究了采用缺陷In3Pd5结构类型的独特金属间相Rh2Cd5(2:5)的形成和稳定性。比较了Rh-Cd二元体系中三个密切相关相(RhCd、Rh2Cd5和Rh3Cd5−δ (δ ~ 0.56)})的晶体结构。所有这些相的电子结构计算表明，在态电子密度的费米能级附近打开了一个缺态区或赝隙。

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Formation and stability of Rh2Cd5 and its strucural correlation with RhCd and Rh3Cd5−δ (δ ∼ 0.56)

Abstract The formation and the stability of a unique intermetallic phase Rh2Cd5 (2:5) that adopts a defect In3Pd5 structure type, has been addressed on the basis of electronic structure calculation and chemical bonding approach. The crystal structures of three closely related phases {RhCd, Rh2Cd5 and Rh3Cd5−δ (δ ∼ 0.56)} in the Rh–Cd binary system are compared. Electronic structure calculations for all these phases reveal that a state-deficient region or pseudogap is opened up near the Fermi level in the electronic density of states.

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来源期刊

Zeitschrift Fur Kristallographie-Crystalline Materials CRYSTALLOGRAPHY-

CiteScore

2.00

自引率

16.70%

发文量

期刊介绍： Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.