教師資料查詢 | 類別: 期刊論文 | 教師: 薛宏中 Hsueh, Hung-chung (瀏覽個人網頁)

標題:Compression mechanisms in quasimolecular XI3 (X=As,Sb,Bi) solids
學年87
學期1
出版(發表)日期1998/12/01
作品名稱Compression mechanisms in quasimolecular XI3 (X=As,Sb,Bi) solids
作品名稱(其他語言)
著者Hsueh, H. C.; Chen, Roger K.; Vass, H.; Clark, S. J.; Ackland, G. J.; Poon, W. C-K.; Crain, J.
單位淡江大學物理學系
出版者College Park: American Physical Society
著錄名稱、卷期、頁數Physical Review B (Condensed Matter) 58(22), pp.14812-14822
摘要We explore the structural, vibrational, and electronic properties of a prototypical family of quasimolecular layered solid of the type XI3 where (X=As,Sb,Bi) under compression. We use a combination of angle-dispersive powder x-ray diffraction and Raman spectroscopy to study the structural and vibrational response to pressure. We also perform first-principles density functional pseudopotential calculations using both the local density approximation and gradient-corrected techniques for the description of electron exchange and correlation to further examine the electronic properties under pressure. We find that an unusual nonmonotonic variation of the symmetric X-I stretch frequency can be unambiguously attributed to the formation of intermolecular bonds and that compression results in a sequence of transitions from hexagonal molecular to hexagonal layered to monoclinic. The pressure dependence of the ambient pressure hexagonal structure is given as a full structural determination of the high-pressure phase. The structural and vibrational response (including the complex pressure dependence of the bond-stretch frequency) is well accounted for by quantum mechanical simulation. We further find that gradient corrections are necessary for an appropriate description of equilibrium structure, bonding, vibrational properties, and compression mechanisms and that the local density approximation appears to fail badly. [S0163-1829(98)07445-1].
關鍵字
語言英文
ISSN1095-3795;0163-1829
期刊性質國外
收錄於SCI
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式紙本;電子版
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