Koczorowski, W; Puchalska, A; Grzela, T; Jurczyszyn, L; Schofield, SR; Czajka, R; Curson, NJ; Koczorowski, W; Puchalska, A; Grzela, T; Jurczyszyn, L; Schofield, SR; Czajka, R; Curson, NJ; Radny, MW; - view fewer (2016) STM and DFT study on formation and characterization of Ba-incorporated phases on a Ge(001) surface. Physical Review B - Condensed Matter and Materials Physics , 93 (19) , Article 195304. 10.1103/PhysRevB.93.195304.

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Abstract

We characterize the incorporation of Ba adatoms into the Ge(001) surface, resulting in the formation of one-dimensional structures with an internal 2×3 periodicity, after the deposition of Ba atoms at 970 K or at room temperature followed by a 770 K anneal. Scanning tunneling microscopy (STM) data were compared with theoretically simulated STM images generated by density functional theory electronic structure calculations. Excellent agreement between experiment and simulation was found when using an adopted structural model that assumes partial removal of the surface Ge dimers in the [1–10] surface direction and subsequent addition of a single Ba atom to the substrate second layer. Structural assignments for a number of defects observed within regions of the 2×3 reconstruction were also obtained.

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