| 학회 |
한국공업화학회 |
| 학술대회 |
2018년 가을 (10/31 ~ 11/02, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 |
22권 2호 |
| 발표분야 |
(국제협력위원회) 우수외국인연구자세션 |
| 제목 |
Understanding the Local Bonding in FexSn1-xO2: A First-Principles Study |
| 초록 |
A density functional theory (DFT) employing generalized gradient approximation (GGA) has been used the energetic and electronic structure of FexSn1-xO2. It is found that the Fe doped SnO2 is metallic and the parent of SnO2, interestingly, is a semiconductor. Further analysis shows that it is the out-of-plane asymmetry-induced strain that results in the metal-semiconductor transition between Fe doped SnO2 and its parent. The substitution of Fe atoms on the Sn sites induced a spin functionality on the density of states (DOS). The Fe impurities play an important role in facilitating the hybridization between Fe-d and O-p orbitals. The p−d hybridization gives an antisymmetric DOS at the Fermi energy by creating the spin splitting at Fe-d states. |
| 저자 |
Saravana Karthikeyan SKS, 이창우
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| 소속 |
경희대 |
| 키워드 |
Density functional theory; Generalized gradient approximation; Electronic structure
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| E-Mail |
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