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  • 08월 28일 16시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

Geometric Spin Frustrations of Cobalt Orthosilicate by First Principles DFT Calculations

등록일
2008년 8월 22일 17시 45분 17초
접수번호
1585
발표코드
31P173포 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 <발표Ⅱ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
Jinhee Kang, Changhoon Lee1, Kee Hag Lee2, Ruediger Dieckmann3, Myung-Hwan Whangbo1
Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA & 원광대학교 자연과학대학 화학과 기초자연과학연구소, Korea
1Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA, Korea
2원광대학교 자연과학대학 화학과 기초자연과학연구소, Korea
3Department of Materials Science and Engineering 228 Bard Hall Ithaca, Cornell University , NY 14853-1501, USA, United States
The olivine Co2SiO4 is made up of CoO6 octahedra and SiO4 tetrahedra. The arrangement of the Co2+ ions in Co2SiO4 suggests the presence of geometric spin frustration, but the magnetic properties of Co2SiO4 indicate its absence because TN/q » 1, where TN and q are the Néel and Curie-Weiss temperatures, respectively. We determined the spin exchange interactions of Co2SiO4 by performing DFT calculations with and without including spin-orbit coupling (SOC) effects. Both calculations show the magnetic properties of Co2SiO4 to be pseudo one-dimensional (1D) in nature. The TN/q ratio is calculated to be close to 1 if one employs the spin exchange parameters obtained from calculations with SOC effects included. This study shows the necessity of including SOC effects in extracting spin exchange parameters for magnetic systems with magnetically anisotropic ions such as Co2+.

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