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Device modelling for the Kane quantum computer architecture: solution of the
donor electron Schrodinger equation

Article · January 2005

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Louise Olsen-Kettle
Swinburne University of Technology
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 Device modelling for the Kane quantum computer architecture:
solution of the donor electron Schrödinger equation
Louise Kettle
Centre for Quantum Computer Technology
Centre for Computational Molecular Science
University of Queensland
April 27, 2005

In the Kane silicon-based electron-mediated nuclear spin quantum computer architecture, phosphorus is
doped at precise positions in a silicon lattice, and the P donor nuclear spins act as qubits. Logical operations
on the nuclear spins are performed using externally applied magnetic and electric fields. Figure 1 shows the
schematic design of the Kane quantum computer:

Figure 1: Kane solid-state nuclear spin quantum computer.

There are two important interactions: the hyperfine and exchange interactions, crucial for logical qubit
operations. Single qubit operations are performed by applying radio frequency magnetic fields resonant with
targeted nuclear spin transition frequencies, tuned by the gate-controlled hyperfine interaction. Two qubit
operations are mediated through the exchange interaction between adjacent donor electrons. It is important
to examine how these two interactions vary as functions of experimental parameters. In our work we provide
such an investigation. First, we examine the effects of varying several experimental parameters: gate voltage,
magnetic field strength, inter donor separation, donor depth below the silicon oxide interface and back gate
depth, to explore how these variables affect the donor electron density. Second, we calculate the hyperfine
interaction and the exchange coupling as a function of these parameters.
These calculations were performed using various levels of effective mass theory. In the first method, we
employed a multi-valley effective mass approach where we incorporated the full Si crystal Bloch structure
in calculating the donor electron energy in the bulk silicon. Including the detailed Bloch structure is very
computationally intensive, thus when we considered the effect of the externally applied fields in the subse-
quent computations , we employed an approach where we focussed on the smooth donor-modulated envelope
function to determine the response of the donor electron to the applied electric and magnetic fields and qubit
position in the lattice. The electric field potential was obtained using Technology Computer Aided Design
software, and the interfaces were modelled as a barrier using a step function.
One of the critical results of this theoretical study was finding that there exist two regimes for the
behaviour of the donor electron in response to the applied gate voltage, dependent on donor distance from

1
the gate. When the qubit is in close proximity to the gate the electron transfer to the gate is gradual.
However if the qubit is located far enough from the gate, we found that the donor electron is ionised toward
the gate for gate voltages above a certain threshold. We demonstrate the ionisation of the donor electron
in figures 2 and 3, where we plotted the contour plots for the electron density in the yz-plane for a J-gate
voltage of 1.0 and 2.0V for R =21.72nm respectively. This clearly demonstrates that at a voltage of 2.0V
the applied field has destroyed the periodic nature of the electron density, and the donor electron density
has perturbed significantly (or ionised) towards the applied voltage.

Figure 2: Contour plot of the ground state electron density in the yz-plane for a J-gate voltage of 1.0V for
R = 21.72nm. Here P is located at the origin.

Figure 3: Contour plot of the ground state electron density in the yz-plane for a J-gate voltage of 2.0V for
R = 21.72nm. Here P is located at the origin.

Another significant development we have made is in our calculations of the exchange coupling between
two adjacent donor electrons. We extended our original Heitler-London basis to describe the two-electron
system, and adopted a molecular orbital method where we included a a basis of 78 singlet and 66 triplet two-

2
 0.02 -84
0.018 (a) (b)
-86
0.016
-88
0.014

Energy (meV)
-90 -99

J (meV)
0.012
0.01 -92
0.008 -94
0.006
-96 -100
0.004
-98 14 15
0.002
0 -100
14 14.5 15 15.5 16 16.5 17
14 15 16 17
R (nm)
R (nm)
All states in basis
Hund-Mulliken states Singlet energy levels
Heitler-London states Triplet energy levels

Figure 4: We compare the exchange coupling at lattice sites along the [010] or y direction, calculated using
our three quantum chemical models in (a): using the Heitler-London states, Hund-Mulliken states and our
extended molecular orbital basis, for zero strain. In (b) we plot the singlet and triplet two-electron energy
levels using our extended molecular orbital basis.

0.04 -140
0.035 (a) (b)
-160 -255
0.03

Energy (meV)
0.025 -180
J (meV)

0.02 -256
-200
0.015 14 15
0.01 -220
0.005 -240
0
14 14.5 15 15.5 16 16.5 17 17.5 -260
14 15 16 17 18
R (nm)
R (nm)
All states in basis
Hund-Mulliken states Singlet energy levels
Heitler-London states Triplet energy levels

Figure 5: Comparison of the exchange coupling for a strain parameter of χ = −20 in (a) for qubits placed
along the [010] or y direction. In (b) we plot the singlet and triplet two-electron energy levels using our
extended molecular orbital basis.

electron states. In addition to calculating a more accurate exchange coupling, we also evaluated the energy
spectrum of the two electron double donor system. Thus far, we have succeeded in describing the Si:P
two-electron system in zero electric field and zero strain, and with a uniaxial strain applied. Further work
is concentrating on extending these results to include the effects of both an external electric and magnetic
field on the two donor system.
We display the results for our three quantum chemical models for the two-electron states: the two Heitler-
London states, the four Hund-Mulliken states and our extended molecular orbital basis in figures 4 and 5,
obtained with zero strain and with strain respectively. We show a comparison of the exchange coupling
obtained using our three methods in (a), and the energy level spectrum calculated using our full molecular
orbital method in (b), for varying inter donor separations for Q1 and Q2 located at lattice sites.
We aim to provide relevant information for the experimental design of these devices and highlight the
significance of environmental factors other than gate potential that affect the donor electron.

Publications
• L.M. Kettle, H.-S. Goan, Sean C. Smith and G.J. Milburn. Molecular orbital calculations of two-

3
 electron states for P donor solid-state spin qubits. In preparation.
• L.M. Kettle, H.-S. Goan, Sean C. Smith, C.J. Wellard, and L.C.L. Hollenberg. Device modelling
for the Kane quantum computer architecture: solution of the donor electron Schrödinger equation.
Submitted as an invited book chapter for Trends in Field Theory Research. (Nova Science Publishers,
Hauppauge New York, in press).
• C.J. Wellard, L.C.L. Hollenberg, L.M. Kettle, and H.-S. Goan. Voltage control of exchange coupling
in phosphorus doped silicon. J. Phys.: Condens. Matter 16, 5697 (2004).
• L.M. Kettle, H.-S. Goan, Sean C. Smith, C.J. Wellard, and L.C.L. Hollenberg. The effects of J-gate
potential and interfaces on donor exchange coupling in the Kane quantum computer architecture. J.
Phys.: Condens. Matter 16, 1011 (2004).
• C.J. Wellard, L.C.L. Hollenberg, F. Parisoli, L.M. Kettle, H.-S. Goan, J.A.L. McIntosh, and D.N.
Jamieson. Electron exchange coupling for single-donor solid-state spin qubits. Phys. Rev. B 68,
195209 (2003).
• L.M. Kettle, H.-S. Goan, Sean C. Smith, C.J. Wellard, L.C.L. Hollenberg, and C.I. Pakes. Numerical
study of hydrogenic effective mass theory for an impurity P donor in Si in the presence of an electric
field and interfaces. Phys. Rev. B 68, 075317 (2003).

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