Superconductivity of metal doped-boron-nitrogen clathrates under ambient pressure

Chen Chen; Junyi Miao; Jingning Zuo; Shi He; Cheng Lu

doi:10.1103/PhysRevB.110.174514

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Superconductivity of metal doped-boron-nitrogen clathrates under ambient pressure

Chen Chen, Junyi Miao, Jingning Zuo, Shi He, Cheng Lu

DOI 10.1103/PhysRevB.110.174514 · Physical Review B

T1

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Abstract

The LaH10 superconductor has attracted much attention due to its near-room-temperature superconducting transition temperature. However, LaH10 requires extremely high pressure, about 200 GPa, to maintain its stability, thereby limiting its potential for industrial applications. Here, we perform the high-throughput structure searches of LaH10-like boron-nitrogen clathrate superconductors at ambient pressure. The calculated results reveal that the stabilities of main-group and transition metal doped-boron-nitrogen clathrates are affected by both the valence electrons and atomic radius of the guest metals, and the boron-nitrogen cages tend to accommodate small-sized guest metals. The guest metals transfer charges to the boron-nitrogen caged frameworks, forming stronger anion-cation interactions, and the strong polar covalent bonds formed between B and N enhance the structural stabilities of these boron-nitrogen clathrates. Four stable M(BN)5 (M= Na, Al, In, Tl) superconductors with Tc values of 8, 22, 15, and 15 K, respectively, are uncovered. Our findings indicate that the p orbitals of p-region metals and the p orbitals of B and N atoms exhibit the high-occupancy rate at the Fermi level, increasing the electronic density of the states at the Fermi surface, facilitating the electron-phonon coupling, and enhancing the superconductivity. The present results enrich the database of boron-nitrogen based superconductors and provide a promising avenue for design and synthesis high-temperature superconductors at ambient pressure.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	190 GPa	unknown
Nb3Ge Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	23.5	Pressure not reported	unknown
LaBaCuO Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	35	Pressure not reported	unknown
HgBa2Ca2Cu3Ox Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	135	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39	Pressure unresolved	unknown
H2S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	155 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	215	175 GPa	unknown
YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	224	166 GPa	unknown
KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	150	12 GPa	unknown
MB2C8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	70	Pressure unresolved	unknown
H6SCl Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	150	100 GPa	unknown
Ba8Si46 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	8	Pressure not reported	unknown
Ca(BC)3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	48	Pressure unresolved	unknown
Sr(BC)3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	44	Pressure unresolved	unknown
Ba(BC)3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	43	Pressure unresolved	unknown
NaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	100	Pressure unresolved	unknown
Al(BN)3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	72	Pressure unresolved	unknown
La(BN)5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	69	Pressure unresolved	unknown
Al(BN)6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	47	Pressure unresolved	unknown
Rb0.5Sr0.5(BC)3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	75	Pressure unresolved	unknown
KPbB6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	88	Pressure unresolved	unknown
RbYbB6C6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	70	Pressure unresolved	unknown
Na(BN)5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	8	Pressure unresolved	unknown
Al(BN)5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	22	Pressure unresolved	unknown
In(BN)5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15	Pressure unresolved	unknown
Tl(BN)5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15	Pressure unresolved	unknown