Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnet...Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnetic properties of the MnS layers. Polarized spin and spin-orbit coupling are included in the calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moments considered to lie along axes are computed. Obtained data from ab initio calculations are used as input data for the high temperature series expansion （HTSE） calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin-4.39 nearest-neighbour Heisenberg model on centred face cubic （FCC） and lattices is thoroughly analysed by a power series coherent anomaly method （CAM）. The exchange interactions between the magnetic atoms, the N@el temperature, and the critical exponent associated with the magnetic susceptibility are obtained for the MnS layer.展开更多
By using first-principles calculations we studied the electronic, optical and magnetic properties of ZnO co-doped with Eu and Pm. In this calculation, we used Wien2 k code based on full potential linearized augmented ...By using first-principles calculations we studied the electronic, optical and magnetic properties of ZnO co-doped with Eu and Pm. In this calculation, we used Wien2 k code based on full potential linearized augmented plane waves(FP-LAPW) method with the modified Becke-Johnson(mBJ) approximation. This correction gives good band gap compared to experimental band gap. The introduction of Eu and Pm codoping leads to an increase in the band gap. Electrons can transit easily from the valence band to the conduction band, which results in an enhancement of visible light absorption in a wider absorption range. Absorption spectra reach a high value in visible and infrared light regions. With the significance of the obtained results, the studied compounds may potentially find spintronic and optoelectronic applications.展开更多
文摘Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnetic properties of the MnS layers. Polarized spin and spin-orbit coupling are included in the calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moments considered to lie along axes are computed. Obtained data from ab initio calculations are used as input data for the high temperature series expansion （HTSE） calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin-4.39 nearest-neighbour Heisenberg model on centred face cubic （FCC） and lattices is thoroughly analysed by a power series coherent anomaly method （CAM）. The exchange interactions between the magnetic atoms, the N@el temperature, and the critical exponent associated with the magnetic susceptibility are obtained for the MnS layer.
文摘By using first-principles calculations we studied the electronic, optical and magnetic properties of ZnO co-doped with Eu and Pm. In this calculation, we used Wien2 k code based on full potential linearized augmented plane waves(FP-LAPW) method with the modified Becke-Johnson(mBJ) approximation. This correction gives good band gap compared to experimental band gap. The introduction of Eu and Pm codoping leads to an increase in the band gap. Electrons can transit easily from the valence band to the conduction band, which results in an enhancement of visible light absorption in a wider absorption range. Absorption spectra reach a high value in visible and infrared light regions. With the significance of the obtained results, the studied compounds may potentially find spintronic and optoelectronic applications.
