Determining the Magnetic Anisotropy: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
Description: Magnetocrystalline Anisotropy Energy | Description: Magnetocrystalline Anisotropy Energy | ||
The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according different directions. First of all, an accurate ([[PREC|PREC]] = Accurate, [[LREAL|LREAL]] = .False.) collinear calculation in the ground state has to be done because of the very low changes in measured energies (sometimes, it could be about the micro-eV). | The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according different directions. First of all, an accurate ([[PREC|PREC]] = Accurate, [[LREAL|LREAL]] = .False.) collinear calculation in the ground state has to be done because of the very low changes in measured energies (sometimes, it could be about the micro-eV). Next, the Spin-Orbit Coupling ([[LSORBIT|LSORBIT]] = .True.) is took into account non-self-consistently ([[ICHARG|ICHARG]] = 11). | ||
To modify the orientation of the spins in the crystal, we consider the second approach describes [[SAXIS|here]]. For the [[MAGMOM|MAGMOM]]-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation is defined by the [[SAXIS|SAXIS]]-tag in the Cartesian frame. | |||
More details are available in the [[SAXIS|SAXIS]] and [[LSORBIT|LSORBIT]] pages. | |||
---- | ---- | ||
| Line 31: | Line 35: | ||
# MAGMOM = 0 0 2 0 0 -2 6*0 # Including Spin-orbit | # MAGMOM = 0 0 2 0 0 -2 6*0 # Including Spin-orbit | ||
# LSORBIT = .True. | # LSORBIT = .True. | ||
# SAXIS = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame | # SAXIS = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame | ||
Revision as of 14:03, 25 August 2016
Description: Magnetocrystalline Anisotropy Energy
The Magnetocrystalline Anisotropy Energy is determined by rotating all spins according different directions. First of all, an accurate (PREC = Accurate, LREAL = .False.) collinear calculation in the ground state has to be done because of the very low changes in measured energies (sometimes, it could be about the micro-eV). Next, the Spin-Orbit Coupling (LSORBIT = .True.) is took into account non-self-consistently (ICHARG = 11).
To modify the orientation of the spins in the crystal, we consider the second approach describes here. For the MAGMOM-tag, the total local magnetic moment is written according to the z direction (necessarily, the x and y-directions are equal to 0). The spin orientation is defined by the SAXIS-tag in the Cartesian frame.
More details are available in the SAXIS and LSORBIT pages.
- INCAR
NiO MAE SYSTEM = "NiO" Electronic minimization PREC = Accurate ENCUT = 450 EDIFF = 1E-7 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 # ICHARG = 11 # LCHARG = .FALSE. # LWAVE = .FALSE. # NBANDS = 52 # GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 MAGMOM = 2.0 -2.0 2*0.0 # MAGMOM = 0 0 2 0 0 -2 6*0 # Including Spin-orbit # LSORBIT = .True. # SAXIS = 1 0 0 # Quantization axis used to rotate all spins in a direction defined in the (O,x,y,z) Cartesian frame Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4
- KPOINTS
k-points 0 gamma 4 4 4 0 0 0
- POSCAR
NiO 4.17 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5
Firstly, a collinear calculation has to be done. The magnetic anisotropy is determined non-self-consistently by rotating all spins according to a defined direction [uvw]. The Magnetocrystalline Anisotropy Energy is calculated by orientating the spins in different directions and the following equation : EMAE = E[uvw] - Emin, with Emin the energy of the most stable spin orientation.
Download
To the list of examples or to the main page