First-principles studies of the magnetic structure and exchange interactions in the frustrated multiferroic YMnO3

• Published in: Journal of magnetism and magnetic materials Vol. 321; no. 9; pp. 1260 - 1265
• Main Authors: Zhong, Chonggui, Jiang, Xuefang, Yu, Hailin, Jiang, Qing, Fang, Jinghuai, Li, Zhenya
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier 01.05.2009
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Dielectrics, piezoelectrics, and ferroelectrics and their properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Ferroelectricity and antiferroelectricity; Magnetic properties and materials; Other inorganic compounds; Physics; Spin arrangements in magnetically ordered materials (including neutron and spin-polarized electron studies, synchrotron-source x-ray scattering, etc.); 71.27.+a; Total energy; Density of states; Noncollinear magnetism; Antiferromagnetic materials; Heisenberg model; 75.50.Ee; 71.70.Gm; Electronic density of states; Density function theory; Ferroic material; Energy gap; Electronic structure; Ferroelectricity; Triangular lattices; Yttrium Manganites; Exchange interaction; Density functional method; Magnetic structure; Generalized gradient approximation; Frustration; Exchange interactions; 75.30.Et

The electronic structure, magnetism and spin-exchange interactions of a frustrated antiferromagnet YMnO3 have been studied by the density functional theory (DFT) within the generalized gradient approximation (GGA) with the non-collinear magnetic structure calculations performed. The calculations sho...