| JARVIS-ID:JVASP-30453 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:GaHO2 | Formation energy/atom (eV):-1.582 | a 13.774 Å | α:90.0 ° | a 3.036 Å | α:90.0 ° |
| Space-group :Pnma, 62 | Relaxed energy/atom (eV):-3.8943 | b 3.036 Å | β:90.0 ° | b 3.832 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):2.985 | c 3.832 Å | γ:90.0 ° | c 13.774 Å | γ:90.0 ° |
| Crystal system:orthorhombic | Point group:mmm | Density (gcm-3):4.26 | Volume (Å3):160.25 | nAtoms_prim:16 | nAtoms_conv:16 |
The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.
The following plot shows the plane averaged electrostatic potential (ionic+Hartree) along x, y and z-directions. The red line shows the Fermi-energy while the green line shows the maximum value of the electrostatic potential. For slab structures (with vacuum along z-direction), the difference in these two values can be used to calculate work-function of the material.
Exfoliation energy (meV/atom) is: 38.11
Single point DFT calculation was carried out with meta-gga MBJ potential [Source-code]. This should give reasonable bandgap, and optical properties assuming the calculation was properly converged. Incident photon energy dependence of optical is shown below. Only interband optical transitions are taken into account. Also, ionic contributions were neglected.
MBJ bandgap is : 5.1102 eV
Static real-parts of dielectric function in x,y,z: 2.49,2.58,2.57
Calculations are done using density functional perturbation theory (DFPT) method for non-metallic systems for conventional cell and at Gamma-point in phonon BZ.
| 12.21 | -0.0 | 0.0 |
| -0.0 | 7.31 | -0.0 |
| 0.0 | -0.0 | 10.5 |
| 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| -0.0 | -0.0 | -0.0 | 0.0 | 0.0 | 0.0 |
| -0.0 | -0.0 | -0.0 | 0.0 | 0.0 | 0.0 |
Thermoelectric properties are calculated using BoltzTrap code [Source-code]. Electron and hole mass tensors (useful for semiconductors and insulators mainly)are given at 300 K [Source-code]. Following plots show the Seebeck coefficient and ZT factor (eigenvalues of the tensor shown) at 300 K along three different crystallographic directions. Seebeck coefficient and ZT plots can be compared for three different temperatures available through the buttons given below. Generally very high Kpoints are needed for obtaining thermoelectric properties. We assume the Kpoints obtained from above convergence were sufficient [Source-code].
WARNING: Constant relaxation time approximation (10-14 s) and only electronic contribution to thermal conductivity were utilized for calculating ZT.
| 0.19 | 0.0 | 0.0 |
| 0.0 | 0.31 | 0.0 |
| 0.0 | 0.0 | 0.36 |
| 2754.55 | -0.0 | -0.0 |
| -0.0 | 0.7 | -0.0 |
| -0.0 | -0.0 | 2.85 |
| Property | xx | yy | zz |
| n-Seebeck | -86.03 | -81.64 | -65.54 |
| n-PowerFactor | 468.99 | 492.51 | 515.98 |
| n-Conductivity | 66544.08 | 77407.08 | 109167.9 |
| n-ZT | 0.12 | 0.15 | 0.15 |
| p-Seebeck | 323.02 | 427.25 | 513.69 |
| p-PowerFactor | 15.51 | 2513.1 | 3285.47 |
| p-Conductivity | 58.78 | 13767.09 | 31487.05 |
| p-ZT | 0.01 | 1.22 | 1.52 |
The orbital magnetic moment was obtained after SCF run. This is not a DFT+U calculation, hence the data could be used to predict zero or non-zero magnetic moment nature of the material only.
Total magnetic moment: -0.0 μB
Magnetic moment per atom: -0.0 μB
| Elements | s | p | d | tot |
| Ga | 0.0 | -0.0 | -0.0 | -0.0 |
| Ga | 0.0 | -0.0 | -0.0 | -0.0 |
| Ga | -0.0 | 0.0 | -0.0 | -0.0 |
| Ga | -0.0 | 0.0 | -0.0 | -0.0 |
| H | 0.0 | -0.0 | 0.0 | 0.0 |
| H | 0.0 | 0.0 | 0.0 | 0.0 |
| H | -0.0 | 0.0 | 0.0 | 0.0 |
| H | -0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
Links to other databases or papers are provided below
mp-867675