From the 1 of 3 linked papers with an AI index.
3 papers
The self-organized vacancy order in PrGe
Jayashani S. T. Wickramasinghe, Melissa G. Anderson, Kelci Graville +12
The authors discovered a new orthorhombic crystal structure of Pr9Ge16 with ordered germanium vacancies and characterized its anisotropic magnetic behavior, metallic transport, and…
Comparative analysis of structural, elastic, electronic, phonon, thermal and optical properties of two phases from first principles calculations
Qi Zhang, Amitava Choudhury, Aleksandr Chernatynskiy
The demand for new alkali metal chalcogenide materials is continuously increasing due to their potential applications across various technological fields. Recently, a new compound,…
A symmetry-oriented crystal structure prediction method for crystals with rigid bodies
Qi Zhang, Amitava Choudhury, Aleksandr Chernatynskiy
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid…