ATK教程：非共线磁矩与输运.pdf

10/15/15, 9:31 AMTransmission spectrum of a spin-polarized atomic chain — QuantumWise 0.1.1 documentation Page 1 of 7/tutorials/transmission_atomic_chain.html Docs ? Tutorials ? 1D nanostructures ? Transmission spectrum of a spin-polarized atomic chain Transmission spectrum of a spin-polarized atomic chain In this tutorial, you will learn how to set up an atomic chain and calculate the spin-polarized transmission spectrum for two cases where the electrodes have parallel and anti-parallel spin-polarizations. You will use a chain of carbon atoms to make the calculations run fast. Carbon is not naturally magnetic, but when the atom spacing in the chain is large enough - but not too large - one can actually obtain a spin-polarization. The system is thus artificial, and only chosen for the purpose of illustrating the methodology. Setting up a one-dimensional carbon chain 1. Open the Builder 2. Go to Stash, click AddNew Configuration. This creates a hydrogen atom. 3. Select the hydrogen atom in the 3D view, open the Periodic Table Tool from the Toolbar on the left side and convert the atom to carbon. 4. Open Bulk ToolsLattice Parameters and change the Lattice type to “Simple tetragonal”. Then set the lattice constants to a=6 and c=2.9 ?. 10/15/15, 9:31 AMTransmission spectrum of a spin-polarized atomic chain — QuantumWise 0.1.1 documentation Page 2 of 7/tutorials/transmission_atomic_chain.html ! Tip The large unit cell in the X/Y directions minimizes the electrostatic interactions between the repeated copies of the chain, as there will be periodic boundary conditions in these directions. 5. [Optional] Center the atom in the cell, by going to the Coordinate Tools Center, and press ok. 6. Go to Bulk ToolsRepeat and repeat the system 12 times in the C direction. 7. Change the system to a device using the Device ToolDevice From Bulk. The automatically suggested electrode length 8.7 ? is a good value, and the setup of the two-probe system is complete, so just click OK. 10/1