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Electronic and Bonding Properties of BaGaGeH: Hydrogen-induced Metal-insulator Transition from the AlB2-type BaGaGe Precursor
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  • Electronic and Bonding Properties of BaGaGeH: Hydrogen-induced Metal-insulator Transition from the AlB2-type BaGaGe Precursor
  • Electronic and Bonding Properties of BaGaGeH: Hydrogen-induced Metal-insulator Transition from the AlB2-type BaGaGe Precursor
저자명
Kang. Dae-Bok
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 1호|pp.153-158 (6 pages)
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대한화학회
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정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The hydrogenation of $AlB_2$-type BaGaGe exhibits a metal to insulator (MI) transition, inducing a puckering distortion of the original hexagonal [GaGe] layers. We investigate the electronic structure changes associated with the hydrogen-induced MI transition, using extended H$ddot{u}$ckel tight-binding band calculations. The results indicate that hydrogen incorporation in the precursor BaGaGe is characterized by an antibonding interaction of $pi$ on GaGe with hydrogen 1s and the second-order mixing of the singly occupied antibonding $pi^*$ orbital into it, through Ga-H bond formation. As a result, the fully occupied bonding $pi$ band in BaGaGe changes to a weakly dispersive band with Ge pz (lone pair) character in the hydride, which becomes located just below the Fermi level. The Ga-Ge bonds within a layered polyanion are slightly weakened by hydrogen incorporation. A rationale for this is given.