atomic、electronic、magnetic、ferroelectric properties of hexagonal Ca3CoMnO6 : First-principles calculations

• Main Authors: lin lieshan, 林豊翔
• Other Authors: Ren,Chung-Yuan
• Format: Others
• Language: zh-TW
• Published: 2009
• Online Access: http://ndltd.ncl.edu.tw/handle/b546vd

碩士 === 國立高雄師範大學 === 物理學系 === 98 === Being developed rapidly, the material technology has been widely used in a variety of industries. Particularly, because of the coexistence of the electricity and magnetism, this so-called multiferroics have drawn much attention. Among them, is the main subject of this thesis. Usually, Ca3CoMnO6 exists in the hexagonal form with the one-dimensional Ising-chain structure. At 13K, the magnetic ordering is up-up-down-down, which breaks the spatial symmetry and, therefore, induces the electric polarization. In this work, we will discuss the atomic, electronic, magnetic, ferroelectric properties of Ca3CoMnO6 using the first-principles calculations. The methodology is based on the density-functional theory. The interplay between these properties and the Columbic correlation U is also discussed in details.