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  1. An in‐depth investigation of transition metal impurities (Hf, Zr, Nb, and W) is presented as shallow donors in monoclinic Ga2O3using first‐principles calculations within the framework of density functional theory. A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized gradient approximation (GGA) allows performing calculations for supercells of up to 2500 atoms, enabling an extrapolation to the dilute limit. The shortcoming of GGA in correctly describing the electron localization is then overcome by the use of the hybrid functional. Results are presented and discussed in light of the application of these transition‐metal elements as shallow donors in Ga2O3and their identification in the experiment. The methodology applied here can be used in calculations for shallow donors in other systems.

     
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  2. Abstract

    This study uses density functional theory calculations to explore the energetics and electronic structures of planar defects in monoclinicβ‐Ga2O3, including twin boundaries (TBs) and stacking faults (SFs). TBs on the (001)A, (001)B, (100)A, (100)B, and (−102) planes are examined; it is found that (100)A has a very low formation energy (0.01 Jm2), consistent with its observation in a number of experiments. For SFs, SFs on the (100) plane have much lower energy (0.03 Jm2) than SFs formed on the (010) and (001) planes. Growth on a (100) surface is thus expected to result in more planar‐defect formation, again consistent with experimental observations. In spite of their higher energies, TBs and SFs on planes other than (100) have been experimentally observed in epitaxial layers. Their origins are explained in terms of coalescence of different growth regions when the growth direction changes, or when low‐energy TBs on the growing surface lead to domains with different twinning orientation.

     
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  4. Abstract

    Spin qubits based on shallow donors in silicon are a promising quantum information technology with enormous potential scalability due to the existence of robust silicon-processing infrastructure. However, the most accurate theories of donor electronic structure lack predictive power because of their reliance on empirical fitting parameters, while predictive ab initio methods have so far been lacking in accuracy due to size of the donor wavefunction compared to typical simulation cells. We show that density functional theory with hybrid and traditional functionals working in tandem can bridge this gap. Our first-principles approach allows remarkable accuracy in binding energies (67 meV for bismuth and 54 meV for arsenic) without the use of empirical fitting. We also obtain reasonable hyperfine parameters (1263 MHz for Bi and 133 MHz for As) and superhyperfine parameters. We demonstrate the importance of a predictive model by showing that hydrostatic strain has much larger effect on the hyperfine structure than predicted by effective mass theory, and by elucidating the underlying mechanisms through symmetry analysis of the shallow donor charge density.

     
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  5. Epitaxial ScxAl1−xN thin films of ∼100 nm thickness grown on metal polar GaN substrates are found to exhibit significantly enhanced relative dielectric permittivity (εr) values relative to AlN. εrvalues of ∼17–21 for Sc mole fractions of 17%–25% ( x = 0.17–0.25) measured electrically by capacitance–voltage measurements indicate that ScxAl1−xN has the largest relative dielectric permittivity of any existing nitride material. Since epitaxial ScxAl1−xN layers deposited on GaN also exhibit large polarization discontinuity, the heterojunction can exploit the in situ high-K dielectric property to extend transistor operation for power electronics and high-speed microwave applications.

     
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