Example files are available here
This example studies Co-doped MnV2O4, calculating cuts of S(Q,E), convoluting the calculated frequencies and intensities with an instrument resolution function.
This work is published in Phys. Rev. B 91 020407. Please open this paper in a new window/tab. Figure numbers mentioned below refer to this paper.
This example is broken into multiple functions. The first defines the cell and magnetic interactions and others calculate the spin wave dispersion in certain directions.
#include <cmath>
#include <iostream>
#include "SpinWaveGenie/SpinWaveGenie.h"
using namespace SpinWaveGenie;
SpinWave getSW()
{
double SA = 2.1;
double SB = 0.7;
double theta = M_PI - 36.0*M_PI/180.0;
double JAB = -1.8;
double JBB = -16.0;
double JBBP = 9.1;
double DA = 0.4;
double DB = -9.1;
Cell cell;
cell.setBasisVectors(8.5,8.5,8.5,90.0,90.0,90.0);
Sublattice Mn0;
std::string name = "Mn0";
Mn0.setName(name);
Mn0.setType("MN2");
Mn0.setMoment(SA,0.0,0.0);
cell.addSublattice(Mn0);
cell.addAtom(name,0.0,0.0,0.0);
cell.addAtom(name,0.0,0.5,0.5);
cell.addAtom(name,0.5,0.0,0.5);
cell.addAtom(name,0.5,0.5,0.0);
Sublattice Mn1;
name = "Mn1";
Mn1.setName(name);
Mn1.setType("MN2");
Mn1.setMoment(SA,0.0,0.0);
cell.addSublattice(Mn1);
cell.addAtom(name,0.75,0.25,0.75);
cell.addAtom(name,0.75,0.75,0.25);
cell.addAtom(name,0.25,0.25,0.25);
cell.addAtom(name,0.25,0.75,0.75);
Sublattice V0;
name = "V0";
V0.setName(name);
V0.setType("V3");
V0.setMoment(SB,theta,3.0*M_PI/4.0);
cell.addSublattice(V0);
cell.addAtom(name,0.875,0.125,0.375);
cell.addAtom(name,0.875,0.625,0.875);
cell.addAtom(name,0.375,0.125,0.875);
cell.addAtom(name,0.375,0.625,0.375);
Sublattice V1;
name = "V1";
V1.setName(name);
V1.setType("V3");
V1.setMoment(SB,theta,7.0*M_PI/4.0);
cell.addSublattice(V1);
cell.addAtom(name,0.125,0.375,0.875);
cell.addAtom(name,0.125,0.875,0.375);
cell.addAtom(name,0.625,0.375,0.375);
cell.addAtom(name,0.625,0.875,0.875);
Sublattice V2;
name = "V2";
V2.setName(name);
V2.setType("V3");
V2.setMoment(SB,theta,M_PI/4.0);
cell.addSublattice(V2);
cell.addAtom(name,0.375,0.875,0.125);
cell.addAtom(name,0.375,0.375,0.625);
cell.addAtom(name,0.875,0.875,0.625);
cell.addAtom(name,0.875,0.375,0.125);
Sublattice V3;
name = "V3";
V3.setName(name);
V3.setType("V3");
V3.setMoment(SB,theta,5.0*M_PI/4.0);
cell.addSublattice(V3);
cell.addAtom(name,0.625,0.625,0.625);
cell.addAtom(name,0.625,0.125,0.125);
cell.addAtom(name,0.125,0.625,0.125);
cell.addAtom(name,0.125,0.125,0.625);
SpinWaveBuilder builder(cell);
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn0","V0",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn0","V1",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn0","V2",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn0","V3",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn1","V0",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn1","V1",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn1","V2",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jab",JAB,"Mn1","V3",3.48,3.57));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jbb",JBB,"V0","V1",2.975,3.06));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jbb",JBB,"V2","V3",2.975,3.06));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jbbp",JBBP,"V0","V2",2.975,3.06));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jbbp",JBBP,"V0","V3",2.975,3.06));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jbbp",JBBP,"V1","V2",2.975,3.06));
builder.addInteraction(memory::make_unique<ExchangeInteraction>("Jbbp",JBBP,"V1","V3",2.975,3.06));
Vector3 zhat(0.0,0.0,1.0);
builder.addInteraction(memory::make_unique<AnisotropyInteraction>("Daz",DA,zhat,"Mn0"));
builder.addInteraction(memory::make_unique<AnisotropyInteraction>("Daz",DA,zhat,"Mn1"));
Vector3 direction(-1.0,1.0,-1.0);
builder.addInteraction(memory::make_unique<AnisotropyInteraction>("Dby",DB,direction,"V0"));
direction = Vector3(1.0,-1.0,-1.0);
builder.addInteraction(memory::make_unique<AnisotropyInteraction>("Dbx",DB,direction,"V1"));
direction = Vector3(1.0,1.0,-1.0);
builder.addInteraction(memory::make_unique<AnisotropyInteraction>("Dby",DB,direction,"V2"));
direction = Vector3(-1.0,-1.0,-1.0);
builder.addInteraction(memory::make_unique<AnisotropyInteraction>("Dbx",DB,direction,"V3"));
return builder.createElement();
}void along111()
{
SpinWave SW = getSW();
Energies energies(0.0, 15.0, 201);
OneDimensionalFactory factory;
auto gauss = factory.getGaussian(1.0,1.0e-5);
std::unique_ptr<SpinWavePlot> res(memory::make_unique<EnergyResolutionFunction>(move(gauss), SW, energies));
TwoDimensionalCut twodimcut;
twodimcut.setFilename("111cut1");
twodimcut.setPlotObject(move(res));
PointsAlongLine Line;
Line.setFirstPoint(0.5,0.5,0.5);
Line.setFinalPoint(1.5,1.5,1.5);
Line.setNumberPoints(201);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
twodimcut.setFilename("111cut2");
Line.setFirstPoint(0.5,0.5,0.5);
Line.setFinalPoint(1.5,1.5,1.5);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
twodimcut.setFilename("111cut3");
Line.setFirstPoint(0.5,0.5,0.5);
Line.setFinalPoint(1.5,1.5,1.5);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
}
void along001()
{
SpinWave SW = getSW();
Energies energies(0.0, 15.0, 201);
OneDimensionalFactory factory;
auto gauss = factory.getGaussian(1.0,1.0e-5);
std::unique_ptr<SpinWavePlot> res(memory::make_unique<EnergyResolutionFunction>(move(gauss), SW, energies));
TwoDimensionalCut twodimcut;
twodimcut.setFilename("001cut1");
twodimcut.setPlotObject(move(res));
PointsAlongLine Line;
Line.setFirstPoint(1.0,1.0,0.0);
Line.setFinalPoint(1.0,1.0,2.0);
Line.setNumberPoints(201);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
twodimcut.setFilename("001cut2");
Line.setFirstPoint(0.0,1.0,1.0);
Line.setFinalPoint(2.0,1.0,1.0);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
twodimcut.setFilename("001cut3");
Line.setFirstPoint(1.0,0.0,1.0);
Line.setFinalPoint(1.0,2.0,1.0);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
}
void along110()
{
SpinWave SW = getSW();
Energies energies(0.0, 15.0, 201);
OneDimensionalFactory factory;
auto gauss = factory.getGaussian(1.0,1.0e-5);
std::unique_ptr<SpinWavePlot> res(memory::make_unique<EnergyResolutionFunction>(std::move(gauss), SW, energies));
TwoDimensionalCut twodimcut;
twodimcut.setFilename("110cut1");
twodimcut.setPlotObject(move(res));
PointsAlongLine Line;
Line.setFirstPoint(1.0,1.0,0.0);
Line.setFinalPoint(3.0,3.0,0.0);
Line.setNumberPoints(201);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
twodimcut.setFilename("110cut2");
Line.setFirstPoint(0.0,1.0,1.0);
Line.setFinalPoint(0.0,3.0,3.0);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
twodimcut.setFilename("110cut3");
Line.setFirstPoint(1.0,0.0,1.0);
Line.setFinalPoint(3.0,0.0,3.0);
twodimcut.setPoints(Line.getPoints());
twodimcut.save();
}
TODO: This this same calculation can be performed in a tetragonal cell. TODO: Try integrating along unseen directions and see if reasonable values have any effect on the cut.