193 citations · 974 across the 16 of their papers we have counts for
9 papers · 1 filter
"Narrow" Graphene Nanoribbons Made Easier by Partial Hydrogenation
Hongjun Xiang, Erjun Kan, Su-Huai Wei +2
It is a challenge to synthesize graphene nanoribbons (GNRs) with narrow widths and smooth edges in large scale. Our first principles study on the hydrogenation of GNRs shows that t…
Density functional analysis of the simultaneous charge/spin order and the associated Cu-Fe intersite charge transfer in LaCu3Fe4O12
Changhoon Lee, Erjun Kan, Myung-Hwan Whangbo
LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis…
Hidden Symmetry and Mutiferroicity in a Triangular Spin Lattice With Proper-Screw-Spin Chain Order
E. J. Kan, H. J. Xiang, Y. Zhang +2
The multiferroicity in a triangular spin lattice with proper-screw-spin chain order was explored by performing density functional calculations for AgCrO2 and analyzing the symmetry…
On the Two-Dimensional Character of the Magnetic Properties of Azurite Cu3(CO3)2(OH)2
Jinhee Kang, Changhoon Lee, Reinhard K. Kremer +1
The spin lattice appropriate for Azurite Cu3(CO3)2(OH)2 was determined by evaluating its spin exchange interactions on the basis of first principles density functional calculations…
Interplay between Jahn-Teller instability, uniaxial magnetism and ferroelectricity in Ca3CoMnO6
Y. Zhang, H. J. Xiang, M. -H. Whangbo
Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were…
Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3
H. J. Xiang, Su-Huai Wei, M. -H. Whangbo +1
The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calcu…