3 papers
cond-mat.mtrl-sci2026
Nature of point defects in bulk hexagonal diamond
Ling Zhu, Xuanxuan Zhang, Guliqinayi Alimu +3
Hexagonal diamond (HD), an exotic carbon allotrope recently synthesized in bulk form, exhibits superior mechanical properties compared to cubic diamond (CD) and holds promise for a…
cond-mat.mtrl-sci2025
Extraordinary cation-replace-cation antisite defect predominate in Bi2SeO5
Chen-Min Dai, Feifan Bian, Yafeng Zhang +4
As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, Bi2SeO5 plays a pivotal role in advancing 2D electronic devices. In this work, we…
cond-mat.mtrl-sci2025
Revisiting the configurations of hydrogen impurities in SrTiO3: Insights from first-principles local vibration mode calculations
Cai Zenghua, Ma Chunlan
The specific configurations of hydrogen impurities in SrTiO3 (STO) are still ambiguous. In this study, we systematically investigate the configurations and vibrational properties o…