PbTiO3
PbTiO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the tetragonal P4mm space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There is one shorter (1.77 Å) and one longer (2.51 Å) Ti(1)–O(2) bond length. All Ti(1)–O(1) bond lengths are 1.98 Å. Pb(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Pb(1)–O(1) bond lengths are 2.51 Å. All Pb(1)–O(2) bond lengths are 2.80 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ti(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ti(1) and four equivalent Pb(1) atoms.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 4,500 | 1.153×10^11 |
Phasecraft | 6,120 | 65,265 |
Applications | Batteries Catalysis Engines Microelectronics Photovoltaics Sensors | |
Material info
- Name
- PbTiO3
- Materials Project ID
- mp-20459
- Number of atoms
- 5
- Spacegroup
- P4mm
Density Functional Theory
- Kohn-Sham electrons
- 42
- Kohn-Sham electrons occupied
- 22
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 65,265
- Number of interactions
- 290,453
- Number of modes
- 6,000
- Number of qubits
- 6,120
- Number of two-qubit gates
- 14,482,563
Encoding
- Number of groups
- 125
- Modes per group
- 48
- Translatable
- 2,875
- Non-translatable
- 2,648
- Tiled translatable
- 188,925
- Tiled nontranslatable
- 101,528
- System dimensions
- [5, 5, 5]
Wannier Functions
- Final spread
- 7.277×10^-1
- Final variance
- 2.53×10^-1
- Number of iterations
- 4,367
- Number of Wannier functions
- 24
- Spread difference
- 8.697×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 104,403
- Number of nontranslatable terms
- 2,648
- Number of translatable terms
- 2,875
- Number of tiled translatable terms
- 188,925
- Number of tiled nontranslatable terms
- 101,528
Hamiltonian
- Baseline circuit depth
- 1.153×10^11
- Baseline number of bands
- 18
- Baseline number of qubits
- 4,500
- Coulumb number of cluster sites
- 19
- Coulomb neighbor order
- 2
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 41
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 364
- Number of hopping terms
- 5,432
- Number of Majorana terms
- 5,548
- Number of Wannier tight binding
- 24
- Tau Coulomb terms consistent
- 5.764×10^-1
- Tau hop matrix consistent
- 3.021×10^-3
- Threshold Coulomb terms
- 4.789×10^0
- Threshold hop matrix
- 0.044227
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 8
