CAJ | 학술논문

对AlB2型结构的二硼化物的超导进行了大量研究，试图寻找新的高温超导体。为了研究硬材料WB2的超导电性，利用基于密度泛函理论的第一性原理计算，研究了AlB2型结构WB2的点阵动力学性质，并与高温超导体MgB2的相关性质作了比较。 WB2的能带在费米能级沿Γ－A方向有两条双重简并的能带。带心声子计算结果表明，声子频率全部来源于B原子振动关联模式的贡献。高频率的B1g和E2g两种声学模式的电声耦合作用较强且对超导电性起着决定性的作用。 WB2有着与MgB2类似的高温超导性质。
대AlB2형결구적이붕화물적초도진행료대량연구，시도심조신적고온초도체。위료연구경재료WB2적초도전성，이용기우밀도범함이론적제일성원리계산，연구료AlB2형결구WB2적점진동역학성질，병여고온초도체MgB2적상관성질작료비교。 WB2적능대재비미능급연Γ－A방향유량조쌍중간병적능대。대심성자계산결과표명，성자빈솔전부래원우B원자진동관련모식적공헌。고빈솔적B1g화E2g량충성학모식적전성우합작용교강차대초도전성기착결정성적작용。 WB2유착여MgB2유사적고온초도성질。
In order to study the superconductivity of hard materials WB 2 , the first principles calculations based on the density functional theory was used to study the lattice dynamics of AlB 2 -type structure WB 2 , which is com-pared with the related properties of high -temperature superconductor MgB 2 .The band structure of WB 2 at the fermi energy has two doubly -degenerated bands along the Γ-A direction.The zone -center phonon result showed that all the phonon frequencies are contributed by the motion of B -vibrations-related modes .The elec-tron-phonon coupling(EPC)of B1g and E2g phonon modes are strong, which plays a decisive role in supercon-ductivity.The high-temperature superconducting properties of WB 2 are similar to MgB2 .