衡阳师范学院学报
衡暘師範學院學報
형양사범학원학보
journal of Hengyang Normal University
2012年
6期
29~33
,共null页
密度泛函理论 超导电性 铌
密度汎函理論 超導電性 鈮
밀도범함이론 초도전성 니
density functional theory; superconductivity; niobium
采用第一原理密度泛函理论和相对论解析赝势,在局域密度近似框架下研究了过渡金属铌的电子结构、声子发散谱、电声耦合和超导性质。计算给出电声耦合常数和超导转变温度分别为1.24和9.16K。文章得到的结果与可得的实验和理论数据符合的很好,说明相对论解析赝势用于铌的电子、振动和超导性质方面的模拟是合适的。
採用第一原理密度汎函理論和相對論解析贗勢,在跼域密度近似框架下研究瞭過渡金屬鈮的電子結構、聲子髮散譜、電聲耦閤和超導性質。計算給齣電聲耦閤常數和超導轉變溫度分彆為1.24和9.16K。文章得到的結果與可得的實驗和理論數據符閤的很好,說明相對論解析贗勢用于鈮的電子、振動和超導性質方麵的模擬是閤適的。
채용제일원리밀도범함이론화상대론해석안세,재국역밀도근사광가하연구료과도금속니적전자결구、성자발산보、전성우합화초도성질。계산급출전성우합상수화초도전변온도분별위1.24화9.16K。문장득도적결과여가득적실험화이론수거부합적흔호,설명상대론해석안세용우니적전자、진동화초도성질방면적모의시합괄적。
The first-principles density functional method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter （HGH） scheme in the frame of local density approximation is adopted to investigate the electronic structure, phonon dispersion, electron-phonon coupling and superconducting properties of niobium. The calculated etectron-phonon constant and superconducting transition temperature are 1.24 and 9.16 K, respectively. The results presented in this paper agree well with available experimental and theoretical data, supporting that the HGH pseudopotential is suitable for the simulations in electronic, vibrational, and superconducting properties of niobium.
