material

HfO2

ID:

mp-685097

DOI:

10.17188/1284096


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
-4.011 eV

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

Energy Above Hull / Atom
0.029 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
10.37 g/cm3

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

Decomposes To
HfO2
Band Gap
4.413 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
Pca21 [29]
Hall
P 2c 2ac
Point Group
mm2
Crystal System
orthorhombic

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]
C (mp-66) <1 1 1> <0 1 0> 0.015 132.8
CdS (mp-672) <0 0 1> <0 1 1> 0.015 184.4
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.015 132.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.021 127.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.022 204.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.022 179.0
C (mp-66) <1 0 0> <0 0 1> 0.022 25.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.026 127.9
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.026 110.6
BN (mp-984) <1 1 0> <1 1 0> 0.031 301.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.035 127.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.060 150.7
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.063 132.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.071 230.2
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.073 263.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.084 184.4
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.085 292.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.090 212.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.094 230.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.102 127.9
LaF3 (mp-905) <1 1 0> <0 1 1> 0.102 184.4
WS2 (mp-224) <1 0 0> <1 1 0> 0.113 226.1
BN (mp-984) <0 0 1> <0 1 1> 0.117 110.6
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.120 221.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.127 113.1
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.137 75.4
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.142 110.6
Mg (mp-153) <1 0 0> <0 1 0> 0.142 132.8
LaF3 (mp-905) <0 0 1> <0 1 1> 0.152 184.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.154 159.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.155 230.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.157 111.0
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.162 258.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.167 127.9
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.170 318.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.189 127.9
BN (mp-984) <1 0 1> <0 1 0> 0.193 79.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.195 187.2
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.197 184.4
BN (mp-984) <1 0 0> <0 0 1> 0.199 76.7
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.206 184.4
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.208 182.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.219 127.9
Te2W (mp-22693) <1 1 1> <1 1 1> 0.222 227.7
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.233 239.0
PbSe (mp-2201) <1 1 0> <1 0 1> 0.236 111.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.243 127.9
Mg (mp-153) <1 0 1> <0 0 1> 0.252 281.3
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.255 318.8
Ag (mp-124) <1 1 0> <0 1 1> 0.260 73.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
395 103 130 0 0 0
103 352 138 0 0 0
130 138 403 0 0 0
0 0 0 121 0 0
0 0 0 0 88 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.8 0 0 0
-0.6 3.4 -1 0 0 0
-0.8 -1 3.1 0 0 0
0 0 0 8.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 13
Shear Modulus GV
109 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
209 GPa
Shear Modulus GVRH
106 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.62787 0.00000
0.00000 0.00000 0.00000 -0.35449 0.00000 0.00000
-1.44900 -1.85362 -1.13432 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.21872 C/m2
Crystallographic Direction vmax
0.00000
0.66667
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Hf_pv O
Final Energy/Atom
-10.1509 eV
Corrected Energy
-127.4291 eV
-127.4291 eV = -121.8108 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)