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

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) [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 findings 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 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 difference 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 find 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 employ Monte Carlo simulations to estimate the Curie temperature (Tc). We find 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 ~5K at 5% Mn doping. For Mn/As co-doped Ge, Tc increases nearly linearly with the Mn concentration and reaches 264K at 5% Mn doping.Comment: 13 pages, 13 figures. Submitted to PR

Magnetocaloric Properties of Fe and Ge Doped Ni2Mn1−xCuxGa

The magnetocaloric properties of Fe and Ge doped Ni2Mn0.75Cu0.25Ga Heusler alloys have been investigated. Using Ni2Mn0.75Cu0.25Ga as the parent material, the Fe doped system (Ni2Mn1−x(Cu–Fe)xGa) and a Ge doped system (Ni2Mn1−xCuxGa1−xGex) were studied. The manipulation of the Mn–Cu subsystem with Fe doping results in a decrease of the first order magnetostructural transition temperature, whereas the substitution of Ge for the Mn–Cu–Ga subsystems results in an increase of the magnetostructural transition temperature. In both cases the giant magnetocaloric effect is successfully preserved

Hidden quantum phase transition in Mn1−x_{1-x}Fex_{x}Ge: evidence brought by small-angle neutron scattering

The magnetic system of the Mn$_{1-x}$Fe$_{x}$Ge solid solution is ordered in a spiral spin structure in the whole concentration range of $x \in [0 \div 1]$. The close inspection of the small-angle neutron scattering data reveals the quantum phase transition from the long-range ordered (LRO) to short range ordered (SRO) helical structure upon increase of Fe-concentration at $x \in [0.25 \div 0.4]$. The SRO of the helical structure is identified as a Lorentzian contribution, while LRO is associated with the Gaussian contribution into the scattering profile function. The scenario of the quantum phase transition with $x$ as a driving parameter is similar to the thermal phase transition in pure MnGe. The quantum nature of the SRO is proved by the temperature independent correlation length of the helical structure at low and intermediate temperature ranges with remarkable decrease above certain temperature $T_Q$. We suggest the $x$-dependent modification of the effective Ruderman-Kittel-Kasuya-Yosida exchange interaction within the Heisenberg model of magnetism to explain the quantum critical regime in Mn$_{1-x}$Fe$_{x}$Ge.Comment: 6 pages, 4 figure

Neutron Diffraction Measurements and First Principles Study of Thermal Motion of Atoms in Select M_{n+1}AX_n and Binary MX Transition Metal Carbide Phases

Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from high-temperature neutron powder diffraction studies. The transition metal carbides TiC, TaC, and WC are also studied to test our methodology on simpler carbides. Good qualitative and quantitative agreement is found between predicted and experimental values for the binary carbides. For all the MAX phases studied - Ti3SiC2, Ti3GeC2, Ti2AlN, Cr2GeC and Ti4AlN3 - density functional theory calculations predict that the A element vibrates with the highest amplitude and does so anisotropically with a higher amplitude within the basal plane, which is in line with earlier results from high-temperature neutron diffraction studies. In some cases, there are quantitative differences in the absolute values between the theoretical and experimental atomic displacement parameters, such as reversal of anisotropy or a systematic offset of temperature-dependent atomic displacement parameters. The mode-dependent Gr\"uneisen parameters are also computed to explore the anharmonicity in the system

The magnetic interactions in spin-glasslike Ge/1-x-y/Sn/x/Mn/y/Te diluted magnetic semiconductor

We investigated the nature of the magnetic phase transition in the Ge/1-x-y/Sn/x/Mn/y/Te mixed crystals with chemical composition changing in the range of 0.083 < x < 0.142 and 0.012 < y < 0.119. The DC magnetization measurements performed in the magnetic field up to 90 kOe and temperature range 2-200 K showed that the magnetic ordering at temperatures below T = 50 K exhibits features characteristic for both spin-glass and ferromagnetic phases. The modified Sherrington - Southern model was applied to explain the observed transition temperatures. The calculations showed that the spin-glass state is preferred in the range of the experimental carrier concentrations and Mn content. The value of the Mn hole exchange integral was estimated to be J/pd/ = 0.45+/-0.05 eV. The experimental magnetization vs temperature curves were reproduced satisfactory using the non-interacting spin-wave theory with the exchange constant J/pd/ values consistent with those calculated using modified Sherrington - Southern model. The magnetization vs magnetic field curves showed nonsaturating behavior at magnetic fields B < 90 kOe indicating the presence of strong magnetic frustration in the system. The experimental results were reproduced theoretically with good accuracy using the molecular field approximation-based model of a disordered ferromagnet with long-range RKKY interaction.Comment: 9 pages, 6 figure

Interface-driven phase separation in multifunctional materials: the case of GeMn ferromagnetic semiconductor

We use extensive first principle simulations to show the major role played by interfaces in the mechanism of phase separation observed in semiconductor multifunctional materials. We make an analogy with the precipitation sequence observed in over-saturated AlCu alloys, and replace the Guinier-Preston zones in this new context. A new class of materials, the $\alpha$ phases, is proposed to understand the formation of the coherent precipitates observed in the GeMn system. The interplay between formation and interface energies is analyzed for these phases and for the structures usually considered in the literature. The existence of the alpha phases is assessed with both theoretical and experimental arguments