S.W. Fan

Electronic structure and ferromagnetism of boron doped bulk and surface CdSe: By generalized gradient approximation and generalized gradient approximation plus modified Becke and Johnson calculations

Using the full potential linearized augment plane wave method with the generalized gradient approximation (GGA) and GGA plus modified Becke and Johnson (GGA+mBJ) potential, the electronic structures and ferromagnetism for the boron doped bulk and surface CdSe are investigated. Calculations show that the substitutional boron for selenium in CdSe could induce spin polarized localized states in the gap and generate local magnetic moments 3.00 μB with one dopant atom. Energy difference between the antiferromagnetic and ferromagnetic phase suggests that BSe favors the ferromagnetic ground state. Electronic structures indicate the magnetic moments mainly provided by the doped boron atoms, and carriers mediated double exchange mechanism plays crucial role in forming the ferromagnetism. Ferromagnetic boron doped CdSe (100) films could be realized by using the high energy boron ions injection to form the non-surface doped configurations. The cadmium vacancy would reduce the ferromagnetism and lead the boron doped ...

Boron doped GaN and InN: Potential candidates for spintronics

The full potential linearized augmented plane wave method together with the Tran-Blaha modified Becke-Johnson potential is utilized to investigate the electronic structures and magnetism for boron doped GaN and InN. Calculations show the boron substituting nitrogen (BN defects) could induce the GaN and InN to be half-metallic ferromagnets. The magnetic moments mainly come from the BN defects, and each BN defect would produce the 2.00 μB total magnetic moment. The electronic structures indicate the carriers-mediated double exchange interaction plays a crucial role in forming the ferromagnetism. Positive chemical pair interactions imply the BN defects would form the homogeneous distribution in GaN and InN matrix. Moderate formation energies suggest that GaN and InN with BN defects could be fabricated experimentally.

Enhanced electrocaloric effect in displacive-type organic ferroelectrics

We explore the intrinsic feature of electrocaloric effect (ECE) accompanied by ferroelectric (FE)-paraelectric (PE) transition for displacive-type organic ferroelectrics using Greens function theory. It is demonstrated that decreasing elastic constant K or increasing spin-lattice coupling λ can enhance the ECE, as well as polarization P and transition temperature TC. Indeed, one expects that the optimal operating temperature for solid-state refrigeration is around room temperature, at which the ECE achieves its maximum. As TC is tuned to ∼310 K, it presents larger ECE response and remanent polarization with lower coercive field for smaller K value, suggesting that well flexible displacive-type organic ferroelectrics are excellent candidates both for electric cooling and data storage in the design of nonvolatile FE random-access memories. Furthermore, in an electric field, it provides a bridge between a Widom line that denotes FE-PE crossover above TC and a metaelectric transition line below TC that demon...