# Sr_{2}RuO_{4}

Sr2RuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. All Sr(1)–O(2) bond lengths are 2.69 Å. There is one shorter (2.44 Å) and four longer (2.77 Å) Sr(1)–O(1) bond lengths. Ru(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra are not tilted. Both Ru(1)–O(1) bond lengths are 2.05 Å. All Ru(1)–O(2) bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Ru(1) atoms to form OSr4Ru2 octahedra that share corners with two equivalent O(2)Sr4Ru2 octahedra, corners with twelve equivalent O(1)Sr5Ru octahedra, edges with two equivalent O(2)Sr4Ru2 octahedra, faces with four equivalent O(2)Sr4Ru2 octahedra, and faces with four equivalent O(1)Sr5Ru octahedra. The corner-sharing octahedral tilt angles range from 0–56°. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Ru(1) atom to form OSr5Ru octahedra that share corners with five equivalent O(1)Sr5Ru octahedra, corners with twelve equivalent O(2)Sr4Ru2 octahedra, edges with eight equivalent O(1)Sr5Ru octahedra, and faces with four equivalent O(2)Sr4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0–56°.

#### Highlights

Qubits | Depth | |
---|---|---|

Baseline | 1,080 | 1.491×10^^{9} |

Phasecraft | 1,800 | 24,471 |

Applications | Fuel Cells Microelectronics |

#### Material info

- Name
- Sr
_{2}RuO_{4} - Materials Project ID
- mp-4596
- Number of atoms
- 7
- Spacegroup
- I4/mmm

#### Density Functional Theory

- Kohn-Sham electrons
- 50
- Kohn-Sham electrons occupied
- 31
- Pseudo family
- ONCVPSP

#### Circuitry

- Circuit depth
- 24,471
- Number of interactions
- 119,693
- Number of modes
- 1,782
- Number of qubits
- 1,800
- Number of two-qubit gates
- 1,016,095

#### Encoding

- Number of groups
- 27
- Modes per group
- 66
- Translatable
- 7,359
- Non-translatable
- 1,100
- Tiled translatable
- 113,085
- Tiled nontranslatable
- 6,608
- System dimensions
- [3, 3, 3]

#### Wannier Functions

- Final spread
- 6.961×10^
^{-1} - Final variance
- 1.422×10^
^{-1} - Number of iterations
- 10,000
- Number of Wannier functions
- 33
- Spread difference
- 1.601×10^
^{-7}

#### Compilation

- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 13,967
- Number of nontranslatable terms
- 1,100
- Number of translatable terms
- 7,359
- Number of tiled translatable terms
- 113,085
- Number of tiled nontranslatable terms
- 6,608

#### Hamiltonian

- Baseline circuit depth
- 1.491×10^
^{9} - Baseline number of bands
- 20
- Baseline number of qubits
- 1,080
- Coulumb number of cluster sites
- 15
- Coulomb neighbor order
- 3
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 17
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 12,276
- Number of hopping terms
- 5,390
- Number of Majorana terms
- 8,716
- Number of Wannier tight binding
- 33
- Tau Coulomb terms consistent
- 1.881×10^
^{-1} - Tau hop matrix consistent
- 3.33×10^
^{-3} - Threshold Coulomb terms
- 1.362×10^
^{0} - Threshold hop matrix
- 0.04876
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 5