Orbital-dependent electron tunneling within the atom superposition approach: Theory and application to W(110)

Palotás, Krisztián and Mándi, Gábor and Szunyogh, László (2012) Orbital-dependent electron tunneling within the atom superposition approach: Theory and application to W(110). Physical Review B, 86 (23). ISSN 1098-0121

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Abstract

We introduce an orbital-dependent electron tunneling model and implement it within the atom superposition approach for simulating scanning tunneling microscopy (STM) and spectroscopy (STS). Applying our method, we analyze the convergence and the orbital contributions to the tunneling current and the corrugation of constant-current STM images above the W(110) surface. In accordance with a previous study [Heinze et al., Phys. Rev. B 58, 16432 (1998)], we find atomic contrast reversal depending on the bias voltage. Additionally, we analyze this effect depending on the tip-sample distance using different tip models and find two qualitatively different behaviors based on the tip orbital composition. As an explanation, we highlight the role of the real-space shape of the orbitals involved in the tunneling. STM images calculated by our model agree well with those obtained using Tersoff and Hamann's and Bardeen's approaches. The computational efficiency of our model is remarkable as the k-point samplings of the surface and tip Brillouin zones do not affect the computation time, in contrast to the Bardeen method.

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