material

HfO2

ID:

mp-776532

DOI:

10.17188/1304309


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
Non-magnetic
Formation Energy / Atom
-4.014 eV

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

Energy Above Hull / Atom
0.025 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
9.18 g/cm3

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

Decomposes To
HfO2
Band Gap
3.903 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.004 212.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.006 156.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.010 156.7
Cu (mp-30) <1 0 0> <1 0 0> 0.015 78.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.016 243.8
BN (mp-984) <1 1 1> <1 0 0> 0.024 203.7
C (mp-66) <1 1 0> <1 1 0> 0.025 199.4
CdS (mp-672) <1 1 0> <1 1 0> 0.043 199.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.050 177.3
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.051 141.7
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.063 56.7
Mg (mp-153) <1 1 0> <1 1 1> 0.073 291.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.076 199.4
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.077 368.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.082 288.1
BN (mp-984) <1 0 1> <1 0 0> 0.084 141.0
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.087 198.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.088 141.7
Ge (mp-32) <1 1 0> <1 0 1> 0.122 141.7
Ge (mp-32) <1 1 1> <1 0 0> 0.130 172.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.133 212.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.134 172.4
Ag (mp-124) <1 1 1> <1 0 0> 0.135 329.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.137 250.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.147 118.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.150 141.0
AlN (mp-661) <1 1 1> <1 0 0> 0.153 141.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.156 172.4
Si (mp-149) <1 0 0> <0 0 1> 0.158 118.1
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.180 311.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.184 141.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.192 141.7
Au (mp-81) <1 1 1> <1 0 0> 0.194 329.1
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.199 141.0
Au (mp-81) <1 1 0> <1 0 1> 0.199 170.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.219 199.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.221 125.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.221 125.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.228 282.1
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.229 56.7
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.231 354.6
CdS (mp-672) <1 0 1> <1 0 1> 0.231 198.4
GaN (mp-804) <1 1 0> <1 1 0> 0.243 288.1
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.243 161.9
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.254 141.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.257 198.4
Te2W (mp-22693) <1 0 1> <1 0 1> 0.263 198.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.265 188.9
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.266 141.7
C (mp-48) <1 1 0> <1 0 1> 0.267 198.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
471 149 149 0 0 0
149 275 184 0 0 0
149 184 275 0 0 0
0 0 0 205 0 0
0 0 0 0 103 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.9 -0.9 0 0 0
-0.9 6.8 -4.1 0 0 0
-0.9 -4.1 6.8 0 0 0
0 0 0 4.9 0 0
0 0 0 0 9.7 0
0 0 0 0 0 9.7
Shear Modulus GV
118 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
213 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
217 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Hf_pv O
Final Energy/Atom
-10.1546 eV
Corrected Energy
-63.7368 eV
-63.7368 eV = -60.9276 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)