2018 Fall Physics Colloquium
강연일자: 2018. 9. 18. 화 오후 5시
장소: 아산이학관 433호
강연자: 장기주 (KAIST 물리학과)
강연주제: Design of new functional materials
Recently, we have developed a protocol for computational materials design, called AMADEUS (Ab initio MAterials DEsign Using cSa), in which the conformational space annealing (CSA) algorithm for global optimization is combined with first-principles density functional calculations. Here I will show the strategy of AMADEUS for materials deign and some of their successful applications. Especially, we will focus on the prediction of a novel metallic clathrate structure of silicon at ambient pressure. The new Si6 clathrate can be obtained by removing Na atoms from a chemical precursor NaSi6 in the P6/m the space group that is discovered using AMADEUS at high pressure. Both the metallic Si6 and NaSi6 clathrates are stable and superconducting with the critical temperatures of about 12 and 13 K at zero pressure, respectively.