Presentation Information
[PCP1-05]Electronic Structure of La(Be,N)2 with CaB2C2-type structure
*Kenji Kawashima1, Masaaki Yoshikawa1, Yoshihisa Kamiya1, Hiroshi Eisaki2 (1. IMRA JAPAN Co., Ltd (Japan), 2. National Institute of Advanced industrial Science and Technology (Japan))
Keywords:
First principal calculation,CaB2C2-type,Superconductivity
Layered compounds exhibit attractive physical properties such as superconductivity and magnetism and have garnered considerable interest for their potential in advanced functional materials. Compounds with the CaB2C2-type structure are particularly notable. CaB2C2 features unique eight-membered rings composed of boron and carbon atoms, which stack along the c-axis with intercalated ions to form its crystal structure. Superconductors such as YB2C2 and LuB2C2 have been discovered within this structural family [1]. Recent data driven study of related compound suggest that thin-film forms of CaB2C2-type and its related compounds may exhibit significantly enhanced superconducting transition temperatures (Tc) [2,3].
In our research, we focus on developing new superconductors by exploring compounds in which the eight-membered rings are composed of elements other than boron and carbon. Specifically, we investigated La(Be,N)2 using first-principles calculations and found that it has the potential to be a superconductor [4]. In La(Be,N)2, the eight-membered rings are formed by beryllium and nitrogen atoms, embedded within a layered crystal framework. Electronic structure calculations indicate that the ground state of La(Be,N)2 is metallic and suggest that favorable conditions for superconductivity with calculated maximum Tc ~ 17 K.
References
1) T. Sakai et al., J. Less-Common Metals 84 107 (1982).
2) W. Hayami et al. Inorg. Chem. 2024, 63, 44, 20975 (2023).
3) Y. Zhang et al. Phys. Rev. B 110, 064513 (2024).
4) P. Giannozzi et al. J.Phys.: Condens.Matter 21, 395502 (2009). P. Giannozzi et al. J.Phys.: Condens.Matter 29, 154105 (2017)
5) K. Momma and F. Izumi, J. Appl. Crystallogr., 44, 1272-1276 (2011).
In our research, we focus on developing new superconductors by exploring compounds in which the eight-membered rings are composed of elements other than boron and carbon. Specifically, we investigated La(Be,N)2 using first-principles calculations and found that it has the potential to be a superconductor [4]. In La(Be,N)2, the eight-membered rings are formed by beryllium and nitrogen atoms, embedded within a layered crystal framework. Electronic structure calculations indicate that the ground state of La(Be,N)2 is metallic and suggest that favorable conditions for superconductivity with calculated maximum Tc ~ 17 K.
References
1) T. Sakai et al., J. Less-Common Metals 84 107 (1982).
2) W. Hayami et al. Inorg. Chem. 2024, 63, 44, 20975 (2023).
3) Y. Zhang et al. Phys. Rev. B 110, 064513 (2024).
4) P. Giannozzi et al. J.Phys.: Condens.Matter 21, 395502 (2009). P. Giannozzi et al. J.Phys.: Condens.Matter 29, 154105 (2017)
5) K. Momma and F. Izumi, J. Appl. Crystallogr., 44, 1272-1276 (2011).