material

HfO2

ID:

mp-550893

DOI:

10.17188/1267443


Tags: Hafnium dioxide Hafnium dioxide - cubic 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
Non-magnetic
Formation Energy / Atom
-3.951 eV

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

Energy Above Hull / Atom
0.089 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
10.70 g/cm3

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

Decomposes To
HfO2
Band Gap
3.804 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 109.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.001 109.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 178.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.013 109.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.014 267.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.020 128.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.024 178.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.027 128.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.029 128.8
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.041 180.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.044 128.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.045 133.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.047 109.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.053 231.8
C (mp-66) <1 1 0> <1 1 0> 0.057 36.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.061 206.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.062 133.8
C (mp-66) <1 0 0> <1 0 0> 0.065 25.8
Ag (mp-124) <1 1 0> <1 1 0> 0.066 72.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.068 178.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.071 133.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.093 109.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.099 128.8
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.104 223.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.114 182.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.114 109.3
Cu (mp-30) <1 1 1> <1 0 0> 0.116 180.3
GaSb (mp-1156) <1 0 0> <1 1 1> 0.119 312.2
Mg (mp-153) <1 0 1> <1 0 0> 0.146 283.3
GaN (mp-804) <1 0 1> <1 0 0> 0.150 283.3
CdSe (mp-2691) <1 0 0> <1 1 1> 0.155 312.2
GaTe (mp-542812) <1 0 1> <1 1 0> 0.162 291.4
AlN (mp-661) <0 0 1> <1 1 1> 0.168 133.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.173 109.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.174 128.8
Au (mp-81) <1 1 0> <1 1 0> 0.175 72.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.192 231.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.195 128.8
Al (mp-134) <1 0 0> <1 0 0> 0.201 128.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.213 206.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.216 109.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.230 51.5
Cu (mp-30) <1 1 0> <1 1 0> 0.238 36.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.243 283.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.250 44.6
AlN (mp-661) <1 1 0> <1 1 0> 0.257 109.3
Ni (mp-23) <1 0 0> <1 0 0> 0.264 206.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.264 145.7
BN (mp-984) <0 0 1> <1 1 0> 0.268 109.3
Cu (mp-30) <1 0 0> <1 0 0> 0.272 25.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
559 93 93 0 0 0
93 559 93 0 0 0
93 93 559 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.3 -0.3 0 0 0
-0.3 1.9 -0.3 0 0 0
-0.3 -0.3 1.9 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 14.5
Shear Modulus GV
135 GPa
Bulk Modulus KV
248 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
248 GPa
Shear Modulus GVRH
115 GPa
Bulk Modulus KVRH
248 GPa
Elastic Anisotropy
2.00
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Hf_pv O
Final Energy/Atom
-10.0908 eV
Corrected Energy
-31.6769 eV
-31.6769 eV = -30.2723 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53033
  • 180834
  • 180833
  • 173967

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)