核心概念
KPROJ 是一款基於 k 投影方法的程式,能夠展開由超晶胞建模的材料的電子和聲子能帶結構,適用於研究摻雜和界面效應,並與多種第一性原理計算軟體和聲子計算軟體介面。
統計資料
Ag(111) 表面結構的模擬使用了厚度為 113 Å 的平板,沿 z 方向有 48 個 Ag(111) 單元晶胞。
石墨烯莫爾超晶格的模擬使用了 9° 的扭轉角。
引述
"This functionality is ideally suited for interfaces and systems modeled by slabs, for which a layer projection may be needed to extract an effective unfolded band structure for the component systems."
"One prominent feature of the program is that it allows for calculating the weights of projected wavefunctions in an artificially defined spatial window."