ECHARM_crystal_SiGe::ECHARM_crystal_SiGe(int vMillerPl[3],int vMillerAx[3],double vGeConcentration = 0.0)
{
std::vector<double> vSiExperimentalCoefficients;
vSiExperimentalCoefficients.clear();
vSiExperimentalCoefficients.push_back(4.94976/14.);
vSiExperimentalCoefficients.push_back(3.25403/14.);
vSiExperimentalCoefficients.push_back(2.84957/14.);
vSiExperimentalCoefficients.push_back(1.66053/14.);
vSiExperimentalCoefficients.push_back(1.22949/14.);
vSiExperimentalCoefficients.push_back(0.05611/14.);
vSiExperimentalCoefficients.push_back(2.70254E-20);
vSiExperimentalCoefficients.push_back(34.45314E-20);
vSiExperimentalCoefficients.push_back(1.24059E-20);
vSiExperimentalCoefficients.push_back(0.07201E-20);
vSiExperimentalCoefficients.push_back(84.53648E-20);
vSiExperimentalCoefficients.push_back(56.34208E-20);
ECHARM_atom *atomSi = new ECHARM_atom("Si",14.,28.086 * amu,640.,450.,173.,2,vSiExperimentalCoefficients);
atomSi->SetThermalVibrationConstant(0.075E-10);
std::vector<double> vGeExperimentalCoefficients;
vGeExperimentalCoefficients.clear();
vGeExperimentalCoefficients.push_back(9.56335/32.);
vGeExperimentalCoefficients.push_back(7.86994/32.);
vGeExperimentalCoefficients.push_back(7.64215/32.);
vGeExperimentalCoefficients.push_back(3.31296/32.);
vGeExperimentalCoefficients.push_back(2.13351/32.);
vGeExperimentalCoefficients.push_back(1.47704/32.);
vGeExperimentalCoefficients.push_back(2.21494E-20);
vGeExperimentalCoefficients.push_back(0.14284E-20);
vGeExperimentalCoefficients.push_back(3.86490E-20);
vGeExperimentalCoefficients.push_back(32.69417E-20);
vGeExperimentalCoefficients.push_back(8.94286E-20);
vGeExperimentalCoefficients.push_back(82.15827E-20);
ECHARM_atom *atomGe = new ECHARM_atom("Ge",32.,72.61 * amu,360.0,450.,350.0,2,vGeExperimentalCoefficients);
atomGe->SetThermalVibrationConstant(0.085E-10);
ECHARM_lattice *lattice = new ECHARM_lattice("diamond");
ECHARM_miller *miller = new ECHARM_miller(vMillerPl,vMillerAx);
ECHARM_cell *cell = new ECHARM_cell(5.6575E-10,5.6575E-10,5.6575E-10);
SetCell(cell);
SetMiller(miller);
AddBase(atomSi,lattice,1.0 - vGeConcentration);
AddBase(atomGe,lattice,vGeConcentration);
ComputeCrystalAverageParameters();
SetAtomName("SiGe");
}
ECHARM_crystal_Ge::ECHARM_crystal_Ge(){
SetAtomName("Ge");
double vGeExperimentalCoefficients[12];
vGeExperimentalCoefficients[0] = (9.56335/32.);
vGeExperimentalCoefficients[1] = (7.86994/32.);
vGeExperimentalCoefficients[2] = (7.64215/32.);
vGeExperimentalCoefficients[3] = (3.31296/32.);
vGeExperimentalCoefficients[4] = (2.13351/32.);
vGeExperimentalCoefficients[5] = (1.47704/32.);
vGeExperimentalCoefficients[6] = (2.21494*AA*AA);
vGeExperimentalCoefficients[7] = (0.14284*AA*AA);
vGeExperimentalCoefficients[8] = (3.86490*AA*AA);
vGeExperimentalCoefficients[9] = (32.69417*AA*AA);
vGeExperimentalCoefficients[10] = (8.94286*AA*AA);
vGeExperimentalCoefficients[11] = (82.15827*AA*AA);
ECHARM_atom_xray *atom = new ECHARM_atom_xray("Ge",32.,72.61 * amu,360.0,350.0,vGeExperimentalCoefficients);
ECHARM_lattice_diamond *lattice = new ECHARM_lattice_diamond();
AddBase(atom,lattice);
int vMillerX[3] = {2,-2,0};
int vMillerY[3] = {1,1,-2};
int vMillerZ[3] = {1,1,1};
fMiller = new ECHARM_miller_cubic(vMillerX,vMillerY);
fMiller->SetX(vMillerX);
fMiller->SetY(vMillerY);
fMiller->SetZ(vMillerZ);
fCell = new ECHARM_cell(5.6575*AA,5.6575*AA,5.6575*AA);
ComputeParameters();
}
ECHARM_crystal_InSb::ECHARM_crystal_InSb(){
SetAtomName("InSb");
//http://harker.chem.buffalo.edu/group/fit.html
double vSbExperimentalCoefficients[12];
vSbExperimentalCoefficients[0] = 19.04077/51.;
vSbExperimentalCoefficients[1] = 13.05412/51.;
vSbExperimentalCoefficients[2] = 6.63670/51.;
vSbExperimentalCoefficients[3] = 4.95963/51.;
vSbExperimentalCoefficients[4] = 4.60941/51.;
vSbExperimentalCoefficients[5] = 2.69795/51.;
vSbExperimentalCoefficients[6] = 0.46176*AA*AA;
vSbExperimentalCoefficients[7] = 5.31900*AA*AA;
vSbExperimentalCoefficients[8] = 5.31953*AA*AA;
vSbExperimentalCoefficients[9] = 28.54198*AA*AA;
vSbExperimentalCoefficients[10] = 0.00010*AA*AA;
vSbExperimentalCoefficients[11] = 72.65174*AA*AA;
double vInExperimentalCoefficients[12];
vInExperimentalCoefficients[0] = 19.16300/49.;
vInExperimentalCoefficients[1] = 18.59170/49.;
vInExperimentalCoefficients[2] = 4.95237/49.;
vInExperimentalCoefficients[3] = 4.27994/49.;
vInExperimentalCoefficients[4] = 2.00969/49.;
vInExperimentalCoefficients[5] = 0.00010/49.;
vInExperimentalCoefficients[6] = 0.54868*AA*AA;
vInExperimentalCoefficients[7] = 6.39500*AA*AA;
vInExperimentalCoefficients[8] = 0.00010*AA*AA;
vInExperimentalCoefficients[9] = 26.18224*AA*AA;
vInExperimentalCoefficients[10] = 93.70112*AA*AA;
vInExperimentalCoefficients[11] = 8.23922*AA*AA;
ECHARM_atom_xray *atomIn = new ECHARM_atom_xray("In",49.,114.818 * amu,160.,481.,vInExperimentalCoefficients);
ECHARM_atom_xray *atomSb = new ECHARM_atom_xray("Sb",51.,121.76 * amu,160.,472.,vSbExperimentalCoefficients);
ECHARM_lattice *latticeIn = new ECHARM_lattice_zincblend_a();
ECHARM_lattice *latticeSb = new ECHARM_lattice_zincblend_b();
AddBase(atomIn,latticeIn);
AddBase(atomSb,latticeSb);
fCell = new ECHARM_cell(6.479*AA,6.479*AA,6.479*AA,90.,90.,90.);
int vMillerX[3] = {1,0,0};
int vMillerY[3] = {0,1,0};
int vMillerZ[3] = {0,0,1};
fMiller = new ECHARM_miller_cubic(vMillerX,vMillerY);
fMiller->SetX(vMillerX);
fMiller->SetY(vMillerY);
fMiller->SetZ(vMillerZ);
ComputeParameters();
}
ECHARM_crystal_Al2O3::ECHARM_crystal_Al2O3(){
SetAtomName("Al2O3");
ECHARM_atom_moliere *atomAl = new ECHARM_atom_moliere("Al",13.,26.981539 * amu,980.0,145.2);
ECHARM_atom_moliere *atomO = new ECHARM_atom_moliere("O",8.,15.9994 * amu,980.0,145.2);
ECHARM_lattice *latticeAl = new ECHARM_lattice();
ECHARM_lattice *latticeO = new ECHARM_lattice();
latticeAl->Add(0.0,0.0,0.352);
latticeAl->Add(0.0,0.0,0.148);
latticeAl->Add(0.0,0.0,0.648);
latticeAl->Add(0.0,0.0,0.852);
latticeAl->Add(0.500005,0.166665,0.68533);
latticeAl->Add(0.500005,0.166665,0.48133);
latticeAl->Add(0.500005,0.166665,0.98133);
latticeAl->Add(0.500005,0.166665,0.18533);
latticeAl->Add(1.0,0.333335,0.01867);
latticeAl->Add(1.0,0.333335,0.81467);
latticeAl->Add(1.0,0.333335,0.31467);
latticeAl->Add(1.0,0.333335,0.51867);
latticeAl->Add(0.0,0.666665,0.68533);
latticeAl->Add(0.0,0.666665,0.48133);
latticeAl->Add(0.0,0.666665,0.98133);
latticeAl->Add(0.0,0.666665,0.18533);
latticeAl->Add(0.5,0.5,0.352);
latticeAl->Add(0.5,0.5,0.148);
latticeAl->Add(0.5,0.5,0.648);
latticeAl->Add(0.5,0.5,0.852);
latticeAl->Add(0.499995,0.833335,0.01867);
latticeAl->Add(0.499995,0.833335,0.81467);
latticeAl->Add(0.499995,0.833335,0.31467);
latticeAl->Add(0.499995,0.833335,0.51867);
latticeO->Add(0.3063,0.0,0.25);
latticeO->Add(0.34685,0.34685,0.25);
latticeO->Add(0.6937,0.0,0.75);
latticeO->Add(0.15315,0.15315,0.75);
latticeO->Add(0.806305,0.166665,0.58333);
latticeO->Add(0.346855,0.319815,0.58333);
latticeO->Add(0.346855,0.013515,0.58333);
latticeO->Add(0.193705,0.166665,0.08333);
latticeO->Add(0.653155,0.013515,0.08333);
latticeO->Add(0.653155,0.319815,0.08333);
latticeO->Add(0.306295,0.333335,0.91667);
latticeO->Add(0.153145,0.180185,0.41667);
latticeO->Add(0.153145,0.486485,0.41667);
latticeO->Add(0.84685,0.15315,0.25);
latticeO->Add(0.65315,0.34685,0.75);
latticeO->Add(0.846845,0.486485,0.91667);
latticeO->Add(0.846845,0.180185,0.91667);
latticeO->Add(0.693695,0.333335,0.41667);
latticeO->Add(0.1937,0.5,0.75);
latticeO->Add(0.306305,0.666665,0.58333);
latticeO->Add(0.153155,0.513515,0.08333);
latticeO->Add(0.153155,0.819815,0.08333);
latticeO->Add(0.8063,0.5,0.25);
latticeO->Add(0.34685,0.65315,0.25);
latticeO->Add(0.84685,0.84685,0.25);
latticeO->Add(0.15315,0.84685,0.75);
latticeO->Add(0.65315,0.65315,0.75);
latticeO->Add(0.846855,0.819815,0.58333);
latticeO->Add(0.846855,0.513515,0.58333);
latticeO->Add(0.693705,0.666665,0.08333);
latticeO->Add(0.806295,0.833335,0.91667);
latticeO->Add(0.346845,0.986485,0.91667);
latticeO->Add(0.346845,0.680185,0.91667);
latticeO->Add(0.193695,0.833335,0.41667);
latticeO->Add(0.653145,0.680185,0.41667);
latticeO->Add(0.653145,0.986485,0.41667);
AddBase(atomAl,latticeAl);
AddBase(atomO,latticeO);
fCell = new ECHARM_cell(4.7554E-10,8.23659441031E-10,12.991E-10,90.,90.,90.);
int vMillerX[3] = {1,0,0};
int vMillerY[3] = {0,1,0};
int vMillerZ[3] = {0,0,1};
fMiller = new ECHARM_miller(vMillerX,vMillerY);
fMiller->SetX(vMillerX);
fMiller->SetY(vMillerY);
fMiller->SetZ(vMillerZ);
ComputeParameters();
}
