List of Tables

• Parameters for the correlation energy per electron given in Equation 2.5.16. Taken from Reference [21].
• Parameters for the exchange-correlation energy used in AIMPRO, see Equation 2.5.19.
• Physical interpretation of the coefficients in Equation 2.8.34, see schematic diagram, Figure 2.3.
• Properties of the O₂ molecule. AIMPRO values are obtained using the standard basis set described elsewhere in the thesis, i.e. six Gaussian fitting functions on each O atom for charge density, 24 for wavefunction, with three more Gaussian functions on the bond centre for charge density and two for the wavefunction. All non-AIMPRO values from [43].
• Parameters for Musgrave-Pople Potential for InP in eV/Ų, r₀= 2.421
• Phonon frequencies for pure InP (cm^-1)
• Calculated LVMs for the fully hydrogenated vacancy in InP, $\rm V_{In}H_nD_m^+, n+m=4$. Note that *: IR Inactive, T: Triplet, D: Doublet
• Local vibrational modes (cm^-1), symmetry, and calculated bond lengths (Å) of hydrogenated vacancies in InP *: IR Inactive, T: Triplet, D: Doublet
• Calculated and Experimental LVMs for H passivated Be in InP (cm ^-1)
• Local vibrational modes of H-passivated Mg,Be in InP and GaAs, with H in the BC or AB site neighbouring the P/As (all modes in cm^-1) - figures in brackets show drop with D isotope). The lower wag-type modes are doublets, the higher stretch mode a singlet. Clusters are 87 atoms unless specified otherwise.
• Calculated and Experimental Frequencies, cm^-1, of LVMs of VO_n defects - isotope values show downwards shift of the modes with shifting isotope. a,b,c for VO₃ refer to Figure 5.4.
• LVMs associated with O_i-O_s, the pre-cursor to O_2iV. All modes are in cm^-1, later columns show downwards shift as isotopes are changed as listed.
• Theoretical and Experimental Properties of O_i. The Si-O length is in Å and the Si-O-Si angle in degrees.
• Experimental and calculated diffusion barriers for O_i (eV)
• Local vibrational modes of O_i (cm^-1). Experimental results from References [153,154,77,155] (LHeT). Figures in square brackets are determined indirectly [155]. All except first row show the downward shift with change in isotope. Theoretical results are new to this work. The split in theoretical results are slight numerical variation due to cluster assymetry. Atomic motion associated with each mode is shown in Figure 6.3.
• LVMs for the dimer (cm^-1). Isotopic values show downwards shift for change in isotope. The assymetric dimer is more stable than the symmetric one by 0.259 eV. Where mixed isotope results are listed, the first isotope refers to the `inner' atom of the assymetric dimer. Calculated intensity is the dipole moment squared for the <sup>16</sup>O case for the given mode, divided by that of the 921.3cm<sup>-1</sup> mode. The `symmetric dimer' was not symmetry constrained and slight variations in position account for the difference between the ¹⁶O¹⁸O and the ¹⁸O¹⁶O values.
• Natural dimer concentration as a function of temperature, T, or anneal time, t, assuming no dimer dissociation. $\rm [O_i]=10^{18} cm^{-3}, r_c=4~$Å$\rm, D_{O_i} = 0.13 e^{-2.53/kT}, [O_{2i}] = 8 \pi r_c D_{O_i} [O_i]^2 t$. For variable temperature data anneal time is set to 1 hour, for variable anneal time the temperature is set to 450$^\circ$C. Also included is the equilibrium dimer concentration at various temperatures assuming a binding energy of 0.3 eV.
• LVMs and isotope shifts (cm^-1) for the trimer in the $\langle$110$\rangle$ linear chain structure, and shared central Si `Manx' structure. The `Manx' structure is 0.248 eV more stable.
• Calculated and Observed LVMs, cm^-1, due to the NNO defect in Si. Isotopic values show drop in modes when different atomic isotopes are used. For modes where primarily one atom is moving, this atom is given in the first column of the table (numbering refers to Figure 7.4).
• Local vibrational modes (cm^-1) for various (N_i)_n-(O_i)_m defects in Silicon. Later columns show the drop in frequency with the change of isotope. For NNOO the second N and O atoms are the ones in the defect centre.
• Local vibrational modes of N_iO_2i (cm^-1) - later columns give downwards shift in modes with change of isotope.
• Calculated energy difference (eV) between the NNO and NON structures, using the PM3 cyclic cluster method and AIMPRO in the neutral(0) and positive(+1) charge state. Positive numbers show NNO to be more stable. The * indicates NON(0) spontaneously restructures into NNO(0) with no barrier.
• Vibrational modes of the (CH)_iO_4i defect (cm^-1). Later columns show downward shift in mode with isotope change.
• Average effective C_2v strain coupling tensor for the NL8 signal, heat treated under 600MPa stress at 460$^\circ$C [236]
• Vibrational modes (cm^-1) and associated absorption intensities for the di-y-lid thermal donor model. Stronger modes are picked out in bold. Second section shows shift with isotope for the di-y-lid thermal donor model, and the experimentally observed values for TD2 and TD3 (room temperature).
• Vibrational modes of the 5O_i TD model (cm^-1), IR-active modes are given in bold. Last column gives the associated absorption intensity of each mode (dipole moment squared).
• Vibrational modes of the alternative 4O_i `flanked square' TD model (cm<sup>-1</sup>), IR-active modes are given in bold. Last column gives the associated absorption intensity of each mode (dipole moment squared).
• Vibrational modes of the Snyder-Stavola 3O TD model (cm<sup>-1</sup>). Last column gives the associated absorption intensity of each mode (dipole moment squared).
• Vibrational modes of a `partially dissociated' 3O TD model (cm^-1). Last column gives the associated absorption intensity of each mode (dipole moment squared).
• Vibrational modes (cm^-1) of the NL10(Al) proposed structure, a `di-y-lid' with centrally substituted Al. Also included is the dipole moment squared for the ¹⁶O higher modes, which is proportional to absorption intensity.
• Number of thermal donor structures possible with a fixed common core and O_i adding in two linear tails, one either side of the core. The defect is assumed symmetric. The table lists number of isomeric combinations possible for a given tail length, and cumulative total. There are 13 experimentally observed TDs after TD3.