material

HfO2

ID:

mp-352

DOI:

10.17188/1206948


Tags: Hafnium dioxide Baddeleyite Hafnium oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-4.039 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
9.97 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.017 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.007 124.7
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.025 113.9
LiGaO2 (mp-5854) <1 1 1> <1 1 -1> 0.039 221.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.042 133.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.043 133.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.044 189.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.053 232.0
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.053 175.4
Cu (mp-30) <1 1 1> <0 1 1> 0.055 113.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.056 189.0
ZnO (mp-2133) <1 1 1> <0 1 0> 0.059 189.0
Si (mp-149) <1 0 0> <0 0 1> 0.062 240.4
TeO2 (mp-2125) <1 1 1> <1 0 1> 0.063 207.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.066 240.4
Ge (mp-32) <1 0 0> <0 0 1> 0.067 133.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.068 347.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.083 232.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.092 106.9
C (mp-48) <0 0 1> <0 1 0> 0.100 162.0
Mg (mp-153) <1 1 1> <0 0 1> 0.101 240.4
SiC (mp-7631) <1 1 1> <0 1 0> 0.103 81.0
GaN (mp-804) <0 0 1> <0 1 1> 0.105 189.9
Ni (mp-23) <1 1 1> <0 1 1> 0.108 189.9
SiC (mp-7631) <1 0 1> <0 1 0> 0.121 189.0
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.126 177.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.130 133.6
GaN (mp-804) <1 1 0> <1 0 -1> 0.144 175.4
SiO2 (mp-6930) <1 1 1> <1 1 -1> 0.146 265.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.158 193.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.159 309.3
BN (mp-984) <1 1 1> <0 1 0> 0.171 135.0
GaN (mp-804) <1 0 0> <1 0 0> 0.185 83.0
Ge (mp-32) <1 1 0> <1 0 1> 0.187 332.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.188 133.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.206 106.9
PbS (mp-21276) <1 1 1> <0 1 1> 0.206 189.9
CdS (mp-672) <1 0 0> <1 1 0> 0.215 116.0
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.216 207.8
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.217 189.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.222 154.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.228 53.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.230 133.6
CdS (mp-672) <1 1 0> <1 0 -1> 0.240 245.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.244 27.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.268 99.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.278 270.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.283 232.0
ZnO (mp-2133) <1 0 1> <1 1 -1> 0.283 177.1
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.285 189.0
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.291 291.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
297 154 108 0 2 0
154 396 163 0 7 0
108 163 340 0 -42 0
0 0 0 129 0 9
2 7 -42 0 94 0
0 0 0 9 0 84
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.4 -0.8 0 -0.3 0
-1.4 3.7 -1.4 0 -0.9 0
-0.8 -1.4 4.1 0 2 0
0 0 0 7.8 0 -0.8
-0.3 -0.9 2 0 11.6 0
0 0 0 -0.8 0 12
Shear Modulus GV
102 GPa
Bulk Modulus KV
209 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
200 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.94 0.00 0.08
-0.00 4.90 -0.00
0.08 0.00 4.60
Dielectric Tensor εij (total)
21.31 0.02 0.62
0.01 19.25 0.01
0.62 0.01 15.68
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.81
Polycrystalline dielectric constant εpoly
(total)
18.75
Refractive Index n
2.19
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: O Hf_pv
Final Energy/Atom
-10.1794 eV
Corrected Energy
-127.7716 eV
-127.7716 eV = -122.1533 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 172165
  • 173158
  • 60903
  • 57385
  • 173964
  • 60902
  • 27313

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)