6 papers
Ir3Ge20: A 3n-Connected Cloverleaf-Shaped Supercluster
Xue Wu, Wen-Shuai Dai, Lulu Li +4
Group 14 Zintl clusters are promising molecular building blocks for nanoscale architecture. Endohedral variants, which encapsulate d/f-block metals within p-block semimetal cages,…
Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks
Li Fu, Longfei Lv, Fan Zhang +3
Singlet fission (SF) provides a promising strategy for surpassing the Shockley-Queisser limit in photovoltaics. However, the identification of efficient SF materials is hindered by…
Understanding the atomically precise evolution of the miscibility of newly prepared face-centered cubic W-Cu nanoalloys and its asymmetry
Yongxin Zhang, Weihan Zhang, Luneng Zhao +16
According to classical Miedema theory, reducing crystals to the order of nanometer sizes might greatly modulate the mixing enthalpy of elements, thus enabling the invention of a lo…
Efficiently charting the space of mixed vacancy-ordered perovskites by machine-learning encoded atomic-site information
Fan Zhang, Li Fu, Weiwei Gao +2
Vacancy-ordered double perovskites (VODPs) are promising alternatives to three-dimensional lead halide perovskites for optoelectronic and photovoltaic applications. Mixing these ma…
Cluster Sliding Ferroelectricity in Trilayer Quasi-Hexagonal C
Xuefei Wang, Yanhan Ren, Shi Qiu +5
Electric polarization typically originates from non-centrosymmetric charge distributions in compounds. In elemental crystalline materials, chemical bonds between atoms of the same…
Robust altermagnetism and compensated ferrimagnetism in MnPX-based (X = S or Se) heterostructures
Yunsong Liu, Yanlong Liu, Xuefei Wang +6
The recent research interests in the non-relativistic spin splitting of electronic band structures have led to the exploration of altermagnets and other compensated magnets. Here,…