DFT Insights into Noble Gold-Based Compound Li5AuP2: Effect of Pressure on Physical Properties

Article Chemistry, Physical

Au with sp3 Hybridization in Li5AuP2

Xiaohua Zhang et al.

Summary: We report the discovery of a pressure-induced Li5AuP2 compound, which represents the first example of Au with sp(3) hybridization. Li5AuP2 exhibits various frameworks and noncentrosymmetry. The charge transfer and bonding in Li5AuP2 satisfy the octet rule, resulting in its semiconductor character and large nonlinear optical response.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Materials Science, Multidisciplinary

Elastic anisotropy and thermal properties of Zr-Al-N ternary nitrides using first-principles explorations

Yuyu Wu et al.

Summary: First-principles calculations based on density functional theory were used to explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides. The study found that these nitrides exhibit elastic and thermal anisotropy in different crystal directions.

MATERIALS TODAY COMMUNICATIONS (2022)

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Article Chemistry, Physical

Pressure-induced Na-Au compounds with novel structural units and unique charge transfer

Xin Du et al.

Summary: Exploration of novel intermetallic compounds through first-principles swarm-intelligence structural search calculations under high pressures revealed 11 new phases, enriching the understanding of Au chemistry by showing unprecedented atomic arrangements. The coordination number of Au can be effectively modulated by controlling Na composition, with the potential to stabilize new intermetallic compounds through pressure and chemical composition modulation.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Physics, Condensed Matter