JVASP-26193_NaPr2RuO6
JARVIS-ID:JVASP-26193 Functional:optB88-vdW Primitive cell Primitive cell Conventional cell Conventional cell
Chemical formula:NaPr2RuO6 Formation energy/atom (eV):-2.542 a 5.55 Å α:90.0 ° a 5.55 Å α:90.0 °
Space-group :P2_1/c, 14 Relaxed energy/atom (eV):-5.4222 b 5.978 Å β:124.24 ° b 5.978 Å β:124.24 °
Calculation type:Bulk SCF bandgap (eV):0.472 c 9.651 Å γ:90.0 ° c 9.651 Å γ:90.0 °
Crystal system:monoclinic Point group:2/m Density (gcm-3):6.3 Volume (3):264.72 nAtoms_prim:20 nAtoms_conv:20
Download input files

Convergence [Reference]

Calculations are done using VASP software [Source-code]. Convergence on KPOINTS [Source-code] and ENCUT [Source-code] is done with respect to total energy of the system within 0.001 eV tolerance. Please note convergence on KPOINTS and ENCUT is generally done for target properties, but here we assume energy-convergence with 0.001 eV should be sufficient for other properties also. The points on the curves are obtained with single-point calculation (number of ionic steps, NSW=1 ). However, for very accurate calculations, NSW>1 might be needed.


Structural analysis [Reference]

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.


Electrostatic potential [Reference]

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.


Thermoelectric properties [Reference]

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.

Electron mass tensor (me unit)

0.83 -0.0 0.0
-0.0 1.35 0.04
0.0 0.04 1.45

Hole mass tensor (me unit)

0.9 -0.0 0.0
-0.0 1.58 -0.27
0.0 -0.27 1.28

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK2)), conductivity (1/(*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 1020 cm-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)

Property xx yy zz
n-Seebeck -313.8 -306.51 -293.58
n-PowerFactor 354.78 501.28 791.21
n-Conductivity 3822.55 5437.6 8421.82
n-ZT 0.21 0.29 0.45
p-Seebeck 301.52 312.99 333.89
p-PowerFactor 405.29 570.94 654.46
p-Conductivity 3660.45 6252.99 6680.65
p-ZT 0.24 0.33 0.37

Magnetic moment [Reference]

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: 5.9856 μB

Magnetic moment per atom: 0.29928 μB

Magnetization
Elementsspdtot
Na0.0010.0010.00.002
Na0.0010.0010.00.002
Pr0.0030.0060.0150.024
Pr0.0030.0060.0150.024
Pr0.0030.0060.0150.024
Pr0.0030.0060.0150.024
Ru0.0080.0121.9141.934
Ru0.0080.0121.9141.934
O0.0020.130.00.132
O0.0020.130.00.132
O0.0020.130.00.132
O0.0020.130.00.132
O0.0020.1160.00.117
O0.0020.1160.00.118
O0.0020.1160.00.117
O0.0020.1160.00.118
O0.0020.1160.00.118
O0.0020.1170.00.119
O0.0020.1160.00.118
O0.0020.1170.00.119

See also

Links to other databases or papers are provided below


mp-542512

ICSD-ID: 414148

AFLOW link

MP link
mp-542512

NIST Disclaimer