Optimization of Mn Doping in Group-IV-based Dilute Magnetic Semiconductors by Electronic Co-dopants

Chen, Hua; Zhu, Wenguang; Kaxiras, Efthimios; Zhang, Zhenyu

doi:10.1103/PhysRevB.79.235202

Title: Optimization of Mn Doping in Group-IV-based Dilute Magnetic Semiconductors by Electronic Co-dopants

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.79.235202· OSTI ID:1000884

Chen, Hua ^[1]; Zhu, Wenguang ^[2]; Kaxiras, Efthimios ^[3]; Zhang, Zhenyu ^[1]

ORNL
University of Tennessee, Knoxville (UTK)
Harvard University

The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant), as demonstrated from rst-principles calculations recently [Zhu et al., Phys. Rev. Lett. 100, 027205 (2008)]. Here, we report extensive theoretical investigations of the kinetic and thermodynamic characteristics of several co-doped systems including bulk Si and Ge as hosts and various group-III and group-V e-dopants. The main ndings are as follows: The n-p pairing of n-type e-dopants with p-type substitutional Mn is energetically stable in bulk Ge and Si. Mn atoms move from interstitial sites to substitutional sites easier (with lower kinetic barriers) in the presence of a neighboring n-type e-dopant. Magnetic coupling between two Mn atoms in bulk Ge oscillates between positive (ferromagnetic) and negative (antiferromagnetic) values with increasing Mn-Mn distance, but in Mn/As co-doped Ge the coupling parameter remains positive at all distances beyond nearest-neighbors and this qualitative dierence does not change with the doping level. For Mn doped Si, all coupling values except for the nearest neighbor one are positive and do not change much upon co-doping. We nd an unconventional magnetic anisotropy in the co-doped system, that is, the dependence of magnetic coupling on the relative positions of the magnetic ions and their neighboring e-dopants. We map the calculated magnetic coupling to a classical Heisenberg model and employ Monte Carlo simulations to estimate the Curie temperature (Tc). We nd that in Mn doped Ge no ferromagnetic order exists for Mn concentrations ranging from 3.13% to 6%. Instead, a spin-glass phase transition occurs at 5 K at 5% Mn doping. For Mn/As co-doped Ge, Tc increases nearly linearly with the Mn concentration and reaches 264 K at 5% Mn doping.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: DE-AC05-00OR22725

OSTI ID:: 1000884

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 79, Issue 23; ISSN 1098-0121

Country of Publication:: United States

Language:: English

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