First-principles calculation of intrinsic defect formation volumes in silicon

Article

关键词: TOTAL-ENERGY CALCULATIONS;    WAVE BASIS-SET;    SELF-DIFFUSION;    POINT-DEFECTS;    ATOMIC DIFFUSION;    MECHANISM;    PRESSURE;    VACANCY;    SI;    SEMICONDUCTORS;   

DOI  :  10.1103/PhysRevB.72.195206

来源: SCIE

【 摘 要 】

We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the known vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is found to have a formation volume that varies markedly with pressure, leading to a remarkably large negative value (-0.68 atomic volumes) for the zero-pressure formation volume of a Frenkel pair (V+I). The interaction of volume and charge was examined, leading to pressure-Fermi level stability diagrams of the defects. Finally, we quantify the anisotropic nature of the lattice relaxation around the neutral defects.

【 授权许可】

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