(tutorial08)= # Tutorial 8 ## sqrt(3) x sqrt(3) Kagome antiferromagnet We create a lattice with space group "P -3" where all first neighbor bonds are symmetry equivalent and add a magnetic Cr+ with S=1 spin. ### Define the lattice ```matlab AF33kagome = spinw; AF33kagome.genlattice('lat_const',[6 6 40],'angled',[90 90 120],'spgr','P -3') AF33kagome.addatom('r',[1/2 0 0],'S', 1,'label','MCu1','color','r') plot(AF33kagome,'range',[2 2 1/2],'cellMode','inside') ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_02.png :alt: ``` ### Create bonds Generate the list of bonds and list the first and second neighbor bonds. ```matlab AF33kagome.gencoupling('maxDistance',7) disp('First neighbor bonds:') AF33kagome.table('bond',1) ``` ```text First neighbor bonds: ans = 6x10 table idx subidx dl dr length matom1 idx1 matom2 idx2 matrix ___ ______ ______________ ____________________ ______ ______ ____ ______ ____ ______________ 1 1 0 1 0 0 0.5 0 3 'MCu1' 3 'MCu1' 1 '' '' '' 1 2 0 -1 0 -0.5 -0.5 0 3 'MCu1' 1 'MCu1' 2 '' '' '' 1 3 0 0 0 0.5 0 0 3 'MCu1' 2 'MCu1' 3 '' '' '' 1 4 0 0 0 0 -0.5 0 3 'MCu1' 3 'MCu1' 1 '' '' '' 1 5 1 0 0 0.5 0.5 0 3 'MCu1' 1 'MCu1' 2 '' '' '' 1 6 -1 0 0 -0.5 0 0 3 'MCu1' 2 'MCu1' 3 '' '' '' ``` ### Hamiltonian We create AFM first neighbor interactions. ```matlab AF33kagome.addmatrix('label','J1','value',1.00,'color','g') AF33kagome.addcoupling('mat','J1','bond',1) plot(AF33kagome,'range',[2 2 1/2],'cellMode','inside') ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_03.png :alt: ``` ### Generate magnetic structure I. We create the k = (1/3 1/3 0) magnetic structure, with the three spin directions in the unit cell (120 degree between neighbors). The spin vector components are given in the coordinate system of the lattice vectors (abc). We have two possibilities to store the structure. Either we use the magnetic supercell 3x3x1 times the unit cell and in this case the spin waves are calculated on the larger cell that is a zero-k structure. ```matlab S0 = [0 0 -1; 1 1 -1; 0 0 0]; AF33kagome.genmagstr('mode','helical','k',[-1/3 -1/3 0],... 'n',[0 0 1],'unit','lu','S',S0,'nExt',[3 3 1]); disp('Magnetic structure:') AF33kagome.table('mag') AF33kagome.energy plot(AF33kagome,'range',[3 3 1/2],'cellMode','inside') ``` ```text Magnetic structure: ans = 27x8 table num matom idx S realFhat imagFhat pos kvect ___ ______ ___ _ ________________________ __________________________ _________________ ________________________________ 1 'MCu1' 1 1 -0.5 0.866 0 -0.866 -0.5 0 0.5 0 0 -0.33333 -0.33333 0 2 'MCu1' 2 1 -0.5 0.866 0 -0.866 -0.5 0 0 0.5 0 -0.33333 -0.33333 0 3 'MCu1' 3 1 -0.5 -0.866 0 0.866 -0.5 0 0.5 0.5 0 -0.33333 -0.33333 0 4 'MCu1' 1 1 1 0 0 0 1 0 1.5 0 0 -0.33333 -0.33333 0 5 'MCu1' 2 1 1 0 0 0 1 0 1 0.5 0 -0.33333 -0.33333 0 6 'MCu1' 3 1 -0.5 0.866 0 -0.866 -0.5 0 1.5 0.5 0 -0.33333 -0.33333 0 7 'MCu1' 1 1 -0.5 -0.866 0 0.866 -0.5 0 2.5 0 0 -0.33333 -0.33333 0 8 'MCu1' 2 1 -0.5 -0.866 0 0.866 -0.5 0 2 0.5 0 -0.33333 -0.33333 0 9 'MCu1' 3 1 1 0 0 0 1 0 2.5 0.5 0 -0.33333 -0.33333 0 10 'MCu1' 1 1 1 0 0 0 1 0 0.5 1 0 -0.33333 -0.33333 0 11 'MCu1' 2 1 1 0 0 0 1 0 0 1.5 0 -0.33333 -0.33333 0 12 'MCu1' 3 1 -0.5 0.866 0 -0.866 -0.5 0 0.5 1.5 0 -0.33333 -0.33333 0 13 'MCu1' 1 1 -0.5 -0.866 0 0.866 -0.5 0 1.5 1 0 -0.33333 -0.33333 0 14 'MCu1' 2 1 -0.5 -0.866 0 0.866 -0.5 0 1 1.5 0 -0.33333 -0.33333 0 15 'MCu1' 3 1 1 0 0 0 1 0 1.5 1.5 0 -0.33333 -0.33333 0 16 'MCu1' 1 1 -0.5 0.866 0 -0.866 -0.5 0 2.5 1 0 -0.33333 -0.33333 0 17 'MCu1' 2 1 -0.5 0.866 0 -0.866 -0.5 0 2 1.5 0 -0.33333 -0.33333 0 18 'MCu1' 3 1 -0.5 -0.866 0 0.866 -0.5 0 2.5 1.5 0 -0.33333 -0.33333 0 19 'MCu1' 1 1 -0.5 -0.866 0 0.866 -0.5 0 0.5 2 0 -0.33333 -0.33333 0 20 'MCu1' 2 1 -0.5 -0.866 0 0.866 -0.5 0 0 2.5 0 -0.33333 -0.33333 0 21 'MCu1' 3 1 1 0 0 0 1 0 0.5 2.5 0 -0.33333 -0.33333 0 22 'MCu1' 1 1 -0.5 0.866 0 -0.866 -0.5 0 1.5 2 0 -0.33333 -0.33333 0 23 'MCu1' 2 1 -0.5 0.866 0 -0.866 -0.5 0 1 2.5 0 -0.33333 -0.33333 0 24 'MCu1' 3 1 -0.5 -0.866 0 0.866 -0.5 0 1.5 2.5 0 -0.33333 -0.33333 0 25 'MCu1' 1 1 1 0 0 0 1 0 2.5 2 0 -0.33333 -0.33333 0 26 'MCu1' 2 1 1 0 0 0 1 0 2 2.5 0 -0.33333 -0.33333 0 27 'MCu1' 3 1 -0.5 0.866 0 -0.866 -0.5 0 2.5 2.5 0 -0.33333 -0.33333 0 Ground state energy: -1.000 meV/spin. ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_04.png :alt: ``` ### Calculate spin wave dispersion I. We plot the real and imaginary part of the dispersion. By observing the imaginary part of the dispersion we can ensure that we have the right magnetic ground state. After calculating the diagonal of the correlation function we can see that only a few modes have non-zero intensity. ```matlab kag33Spec = AF33kagome.spinwave({[-1/2 0 0] [0 0 0] [1/2 1/2 0] 250},'hermit',false); kag33Spec = sw_egrid(kag33Spec,'component','Sxx+Syy+Szz','imagChk',false); figure subplot(2,1,1) sw_plotspec(kag33Spec,'mode',1,'axLim',[0 2.5],'colorbar',false',... 'colormap',[0 0 0],'imag',true,'sortMode',true,'dashed',true) subplot(2,1,2) sw_plotspec(kag33Spec,'mode',3,'dE',0.05,'axLim',[0 2.5],'dashed',true) swplot.subfigure(1,3,1) colorbar off legend off ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_05.png :alt: ``` ### Generate magnetic structure II. Alternatively we can use the original unit cell, in this case the spin wave algorithm will calculate the dispersion on the assumption that the structure is incommensurate. The advantage of this method is that it produces less number of spin wave modes, more stable and faster. ```matlab S0 = [0 0 -1; 1 1 -1; 0 0 0]; AF33kagome.genmagstr('mode','helical','k',[-1/3 -1/3 0],... 'n',[0 0 1],'unit','lu','S',S0,'nExt',[1 1 1]); disp('Magnetic structure:') AF33kagome.table('mag') AF33kagome.energy plot(AF33kagome,'range',[3 3 1/2]) ``` ```text Magnetic structure: ans = 3x8 table num matom idx S realFhat imagFhat pos kvect ___ ______ ___ _ ________________________ __________________________ _________________ ________________________________ 1 'MCu1' 1 1 -0.5 0.866 0 -0.866 -0.5 0 0.5 0 0 -0.33333 -0.33333 0 2 'MCu1' 2 1 -0.5 0.866 0 -0.866 -0.5 0 0 0.5 0 -0.33333 -0.33333 0 3 'MCu1' 3 1 -0.5 -0.866 0 0.866 -0.5 0 0.5 0.5 0 -0.33333 -0.33333 0 Ground state energy: -1.000 meV/spin. ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_06.png :alt: ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_07.png :alt: ``` ### Calculate spin wave dispersion II. We plot the real and imaginary part of the dispersion. There are only three modes now, only the ones that have intensity. The calculated intensity map is identical to the previous calculation. Except the zero energy mode, that is missing. However this mode is not part of the inelastic spectrum. Also, this zero energy mode can be only lifted by introducing a perturbation to the spin Hamiltonia that will break the rotational symmetry of the magnetic structure. So the perturbed case can only be calculated using the magnetic supercell. ```matlab kag33Spec = AF33kagome.spinwave({[-1/2 0 0] [0 0 0] [1/2 1/2 0] 250},'hermit',false); kag33Spec = sw_egrid(kag33Spec,'component','Sxx+Syy+Szz'); figure subplot(2,1,1) sw_plotspec(kag33Spec,'mode',1,'axLim',[0 2.5],'colorbar',false',... 'colormap',[0 0 0],'imag',true,'sortMode',true,'dashed',true) subplot(2,1,2) sw_plotspec(kag33Spec,'mode',3,'dE',0.05,'axLim',[0 2.5],'dashed',true) colorbar off legend off swplot.subfigure(1,3,1) ``` ```text Warning: Eigenvectors of defective eigenvalues cannot be orthogonalised at some q-point! ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_08.png :alt: ``` ### Powder spectrum Using the small magnetic cell, the calculation of the powder spectrum is ~4.5 times faster than for the 3x3x1 magnetic supercell. The speed of the powder calculation is depending on the nomber of Q points and number of random orientations: T ~ nQ * nRand, it is mostly independent of the number size of the energy bin vector. ```matlab kag33Pow = AF33kagome.powspec(linspace(0,2.5,100),'Evect',linspace(0,3,500),... 'hermit',false,'nRand',1e2); figure sw_plotspec(kag33Pow,'axLim',[0 0.2],'dE',0.05) ``` ```text Warning: Eigenvectors of defective eigenvalues cannot be orthogonalised at some q-point! ``` ```{image} /_static/img/tutorials/tutorial08/tutorial8_09.png :alt: ``` ```text Written by Bjorn Fak & Sandor Toth 07-Jun-2014, 06-Feb-2017 ``` Published with MATLAB® R2018b