The variation of TO zone-center vibration spectra with concentration in mixed zincblende-type semiconductors can be understood within a paradigm of unified "one bond - two modes" approach, which has been recently outlined as a rather general concept, and emerges from a number of previous experimental and theoretical studies. The crucial issue is that the vibration frequency, associated with a certain cation-anion bond, depends on the length of the latter, and the bond length, in its turn, depends not only on the average alloy concentration, but on local variations of it. In an (A,B)C substitutional alloy, the A-C bond length differ in A-rich and A-poor regions, yielding a splitting of the A-C vibration frequency. Such splittings can be measured and reproduced in first-principles calculations.
An analysis of vibration spectra helps to get an insight into the structural short-range (clustering) and long-range (formation of extended chains of certain cation-anion pairs and other structural motives at the mesoscopic scale) tendencies. For this however, one needs first-principles benchmark calculations for representative model systems. The simplest yet important result from first-principles calculations is a prediction of how the impurity phonon mode evolves as isolated (distant) impurities get clustered.
Effect of ballistic re-solution on the nucleation kinetics of precipitates in diluted binary alloys under irradiation. Part 1: Stoichiometric gamma' precipitates in Ni-Al alloys
Nuclear Safety Institute (IBRAE), Russian Academy of Sciences（俄罗斯科学院核安全研究所（IBRAE））
Effect of ballistic re-solution on the nucleation kinetics of precipitates in diluted binary alloys under irradiation. Part 2: Cr-rich alpha' precipitates in Fe-Cr alloys
Nuclear Safety Institute (IBRAE), Russian Academy of Sciences（俄罗斯科学院核安全研究所（IBRAE））
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy mechanism. In the context of the five-frequency model, CMST allows to calculate all the microscopic parameters, namely: the free energy of vacancy formation, the vacancy-solute binding energy and the involved jump frequencies, from them, we obtain the macroscopic transport magnitudes such as: correlation factor, solvent-enhancement factor, Onsager and diff…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy mechanism. In the context of the five-frequency model, CMST allows to calculate all the microscopic parameters, namely: the free energy of vacancy formation, the vacancy-solute binding energy and the involved jump frequencies, from them, we obtain the macroscopic transport magnitudes such as: correlation factor, solvent-enhancement factor, Onsager and diffusio…
The technological concept of "digital alloying" offered by molecular-beam epitaxy is demonstrated to be a very effective tool for tailoring static and dynamic magnetic properties of diluted magnetic semiconductors. Compared to common "disordered alloys" with the same Mn concentration, the spin-lattice relaxation dynamics of magnetic Mn ions has been accelerated by an order of magnitude in (Cd,Mn)Te digital alloys, without any noticeable change in the giant Zeeman spin splitting of excitonic states, i.e. without effect on the static magnetization. The strong sensitivity of the magnetization dyn…
Alloy disorder in II-VI diluted magnetic semiconductors (DMS) is typically reduced when the local magnetic spins align in an applied magnetic field. An important and untested expectation of current models of alloy disorder, however, is that alloy fluctuations in many DMS compounds should increase again in very large magnetic fields of order 100 tesla. Here we measure the disorder potential in a Zn$_{.70}$Cd$_{.22}$Mn$_{.08}$Se quantum well via the low temperature photoluminescence linewidth, using a new magnet system to 89 T. Above 70 T, the linewidth is observed to increase again, in accord w…
The magnetic properties of trilayers consisting of a diluted magnetic alloy, CuMn (Cu0.99Mn0.01), a soft ferromagnet, Py(Ni0.8Fe0.2), and an antiferromagnet, alpha-Fe2O3, were investigated. The samples, grown by UHV magnetron sputtering, were magnetically characterized in the temperature range T = 3-100 K. Typical exchange bias features, namely clear hysteresis cycle shifts and coercivity enhancements, were observed. Moreover the presence of an inverse bias, which had been already reported for spin glass-based structures, was also obtained in a well defined range of temperatures and CuMn thick…
The electronic structure of doped Mn in (Ga,Mn)As is studied by resonant inelastic X-ray scattering (RIXS). From configuration-interaction cluster-model calculations, the line shapes of the Mn $L_3$ RIXS spectra can be explained by $d$-$d$ excitations from the Mn$^{3+}$ ground state, dominated by charge-transferred states, rather than a Mn$^{2+}$ ground state. Unlike archetypical $d$-$d$ excitation, the peak widths are broader than the experimental energy resolution. We attribute the broadening to a finite lifetime of the $d$-$d$ excitations, which decay rapidly to electron-hole pairs in the h…
We present a theoretical study of diluted magnetic semiconductors that treats the local sp-d exchange interaction J between the itinerant carriers and the Mn d electrons within a realistic band structure and goes beyond previous mean-field approaches. In case of (Ga,Mn)As, we find that strong exchange potentials tightly bind carriers near impurity sites. Spin-orbit coupling is found to have a more pronounced effect on spin polarization at weak coupling and this feature can be exploited for magnetotransport. For low doping regime, we predict that spin-orbit coupling splits impurity bands and ca…
We calculate the Coulomb interaction induced density, temperature and magnetization dependent many-body band-gap renormalization in a typical diluted magnetic semiconductor GaMnAs in the optimally-doped metallic regime as a function of carrier density and temperature. We find a large (about 0.1 eV) band gap renormalization which is enhanced by the ferromagnetic transition. We also calculate the impurity scattering effect on the gap narrowing. We suggest that the temperature, magnetization, and density dependent band gap renormalization could be used as an experimental probe to determine the va…
The magnetic circular dichroism of III-V diluted magnetic semiconductors, calculated within a theoretical framework suitable for highly disordered materials, is shown to be dominated by optical transitions between the bulk bands and an impurity band formed from magnetic dopant states. The theoretical framework incorporates real-space Green's functions to properly incorporate spatial correlations in the disordered conduction band and valence band electronic structure, and includes extended and localized electronic states on an equal basis. Our findings reconcile unusual trends in the experiment…
We present the ab initio results of the structural and magnetic properties of the Pd host matrix implanted with Fe solute atoms at various concentrations. By means of density functional theory we confirm that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity consentation exceeds 3 at.%. Besides, we demonstrate that the imposed magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron impurity.
The crossover between an impurity band (IB) and a valence band (VB) regime as a function of the magnetic impurity concentration in models for diluted magnetic semiconductors (DMS) is studied systematically by taking into consideration the Coulomb attraction between the carriers and the magnetic impurities. The density of states and the ferromagnetic transition temperature of a Spin-Fermion model applied to DMS are evaluated using Dynamical Mean-Field Theory (DMFT) and Monte Carlo (MC) calculations. It is shown that the addition of a square-well-like attractive potential can generate an IB at s…
Applying the dynamical coherent potential approximation to a simple model, we have systematically studied the carrier states in $A_{1-x}$Mn$_xB$-type diluted magnetic semiconductors (DMS's). The model calculation was performed for three typical cases of DMS's: The cases with strong and moderate exchange interactions in the absence of nonmagnetic potentials, and the case with strong attractive nonmagnetic potentials in addition to moderate exchange interaction. When the exchange interaction is sufficiently strong, magnetic impurity bands split from the host band. Carriers in the magnetic impuri…
We have studied the critical temperature of Diluted Magnetic Semiconductors by means of Monte Carlo simulations and Coherent-Potential-Approximation (CPA) calculations. In our model for this syste m, the magnetic ions couple with the carriers through an antiferromagnetic exchange interaction, $J$, and an electrostatic interaction $W$. The effective impurity potential $J-W$ controls the hybridization between the magnetic impurities and the hole charge on the dopants. We find that the critical temperature depends substantially on the hole charge on the magnetic impurities. The CPA critical tempe…
A classical molecular static technique (CMST) and DFT calculations using SIESTA, are employed here to characterize the self diffusion and the tracer solute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancy and interstitial migration. For the first time in the literature, a six-frequency model (developed by Okamura and Allnatt) involved in a second nearest neighbor binding approach is adapted for calculations in a real system. We obtain microscopic parameters, namely: i) the free energy of vacancy formation and the vacancy-solute binding energy, ii) the involved jump freq…
Considering a general situation where a semiconductor is doped by magnetic impurities leading to a carrier-induced ferromagnetic exchange coupling between the impurity moments, we show theoretically the possible generic existence of three ferromagnetic transition temperatures, T_1 > T_2 > T_3, with two distinct ferromagnetic regimes existing for T_1 > T > T_2 and T < T_3. Such an intriguing re-entrant ferromagnetism, with a paramagnetic phase (T_2 > T > T_3) between two ferromagnetic phases, arises from a subtle competition between indirect exchange induced by thermally activated carriers in a…
We have undertaken a study of diluted magnetic semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ with $x=0.0625, 0.125$, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as Cr. We study four possible configurations of the impurity in the wurtzite GaN structure to predict energetically most favorable structure within the 32 atom supercell and conclude that the near-neighbor configuration has the lowest energy. We have also analyzed the ferro-magnetic as well as anti-ferromagnetic configurations of the impurity atoms. The densit…
We present a theoretical study of diluted magnetic semiconductors that includes spin-orbit coupling within a realistic host band structure and treats explicitly the effects of disorder due to randomly substituted Mn ions. While spin-orbit coupling reduces the spin polarization by mixing different spin states in the valence bands, we find that disorder from Mn ions enhances the spin polarization due to formation of ferromagnetic impurity clusters and impurity bound states. The disorder leads to large effects on the hole carriers which form impurity bands as well as hybridizing with the valence …
Effect of 3d Transition Metal Doping (Mn, Fe, Co, Ni) on the Electronic and Magnetic Properties of Pd Alloys at Low Impurity Concentrations: An Ab initio Study
The electronic structure of the new diluted magnetic semiconductor Ba$_{1-x}$K$_{x}$(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ ($x=0.30$, $y=0.15$) in single crystal form has been investigated by angle-resolved photoemission spectroscopy (ARPES). %High density of states of nondispersive bands composed of the Zn $3d$ orbitals are observed with ultraviolet incident light. Measurements with soft x-rays clarify the host valence-band electronic structure primarily composed of the As $4p$ states. Two hole pockets around the $Γ$ point, a hole corrugated cylinder surrounding the $Γ$ and Z points, and an elect…
Ferromagnetism in diluted magnets in the compensated regime p << x is shown to be suppressed by the formation of impurity spin clusters. The majority bulk spin couplings are shown to be considerably weakened by the preferential accumulation of holes in spin clusters, resulting in low-energy magnon softening and enhanced low-temperature decay of magnetic order. A locally self-consistent magnon renormalization analysis of spin dynamics shows that although strong intra-cluster correlations tend to prolong global order, T_c is still reduced compared to the ordered case.
In a recent Letter, Berciu and Bhatt have presented a mean-field theory of ferromagnetism in III-V semiconductors doped with manganese, starting from an impurity band model. We show that this approach gives an unphysically broad impurity band and is thus not appropriate for (Ga,Mn)As containing 1-5% Mn. We also point out a microscopically unmotivated sign change in the overlap integrals in the Letter. Without this sign change, stable ferromagnetism is not obtained.
We employ a self-consistent Green's function approach to investigate the spin-wave relaxation Γ(p) in diluted magnetic semiconductors. We find the trend of the spin-wave relaxation strongly depends on the ratio of the itinerant and impurity spin densities. For density ratios in the Ruderman-Kittel-Kasuya-Yosida phase, Γ(p) decreases even though thermal fluctuations increase. On the other hand, in the strong coupling phase, an interesting peak structure appears. We discuss the implications of our numerical results for experiments.
Applying the dynamical coherent potential approximation to a simple model, we have theoretically studied the behavior of the optical bandedge in diluted magnetic semiconductors (DMSs). For $A^{\rm II}_{1-x}$Mn$_{x}B^{\rm VI}$-type DMS, the present study reveals that the linear relationship between exchange-spitting $\mitΔE_{ex} $ and the averaged magnetization $|x < S_z >|$ widely holds for different values of $x$. The ratio, $\mitΔE_{ex}/x < S_z>$, however, depends not only the exchange strength but also the band offset. Furthermore, the present study reveals that in the low dilution of Ga$_{…
The spontaneous magnetization as a function of temperature is investigated for a number of disordered Ni-Fe-Mo and Ni-Fe-W alloys using superconducting quantum interference device magnetometry, with a focus on the low-T behavior as well as the critical exponents associated with the magnetic phase transition. While the low-T magnetization is found to be well described by Bloch's T^{3/2} law, an extraordinary enhancement of the spin-wave parameter B and the reduced coefficient B_{3/2}=BT_C ^{3/2} are observed with increasing Fe dilution as compared to conventional 3d ferromagnets, whereas the cr…
We systematically investigate, using ab initio density-functional theory calculations, the properties of interstitial and substitutional Mn in both Si and Ge, as well as in the Si(1-x)Gex alloy. We show that volume effects are not the main reason Mn prefers to be a subsitutional impurity in pure Ge, and chemical effects, therefore, play an important role. Using realistic models of Si(1-x)Gex, we show that for x approximately greater than 0.16 substitutional Mn in Ge-rich neighborhoods become more stable than interstitial Mn, which may allow the growth of Si-based diluted magnetic semiconductor…
The addition of transition metals (TM) to III-V semiconductors radically changes their electronic, magnetic and structural properties. In contrast to the conventional semiconductor alloys, the lattice parameter in magnetic semiconductor alloys, including the ones with diluted concentration (the diluted magnetic semiconductors - DMS), cannot be determined uniquely from the composition. By using first-principles calculations, we find a direct correlation between the magnetic moment and the anion-TM bond lengths. We derive a simple formula that determines the lattice parameter of a particular mag…
Pure metals (Cu, Ti, Zr, V, Pd) and diluted Pd-alloys (Pd-Ag, Pd-Pt, Pd-Ru, Pd-Rh) were implanted by 25 keV deuterium ions at fluences in the range (1.2÷2.3)x1022 D+/m2. The post-treatment depth distributions of deuterium ions were measured 10 days and three months after the implantation using Elastic Recoil Detection Analysis (ERDA) and Rutherford Backscattering (RBS). Comparison of the obtained results allowed to make conclusions about relative stability of deuterium and hydrogen gases in pure metals and diluted Pd alloys. Very high diffusion rates of implanted deuterium ions from V and Pd p…
We theoretically investigate impurity correlation and magnetic clustering effects on the long-range ferromagnetic ordering in diluted magnetic semiconductors, such as $\textrm{Ga}_{1-x}\textrm{Mn}_{x}\textrm{As}$, using analytical arguments and direct Monte Carlo simulations. We obtain an analytic formula for the ferromagnetic transition temperature $T_{c}$ which becomes asymptotically exact in the strongly disordered, highly dilute (i.e. small $x$) regime. We establish that impurity correlations have only small effects on $T_{c}$ with the neutrally correlated random disorder producing the nom…
Accelerating the Design of Resorbable Magnesium Alloys: A Machine Learning Approach to Property Prediction
FZU - Institute of Physics, Czech Academy of Sciences（捷克科学院物理研究所）；Department of Materials, Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague（布拉格捷克技术大学核科学与物理工程学院材料系）
Using Dynamical Mean Field Theory (DMFT) and Monte Carlo (MC) simulations, we study the ferromagnetic transition temperature Tc of a two-band model for Diluted Magnetic Semiconductors (DMS), varying coupling constants, hopping parameters, and carrier densities. We found that Tc is optimized at all fillings p when both impurity bands (IB) fully overlap in the same energy range, namely when the exchange couplings J and bandwidths are identical. The optimal Tc is found to be about twice larger than the maximum value obtained in the one-band model, showing the importance of multiband descriptions …
Using an asymptotic solution of the M-impurity thermodynamics of a dilute s-d system, the impurity energy and impurity heat capacity DeltaC(T) are derived for dilute magnetic alloys with spin 1/2 and spin 3/2 impurities. The parameters which enter DeltaC are adjusted to fit experimental data on impurity heat capacity of CuCr and LaCeAl_2. Agreement is satisfactory for CuCr, at temperatures below 1K, and good for LaCeAl_2. The magnitude of theoretical DeltaC(T) agrees with experiment and does not require scaling as in previous s-d theories. Nonlinear dependence of DeltaC(T) on impurity concentr…
Several hitherto unexplained features of thermal conductivity in group IV materials, such as the change in the slope as a function of sample size for pure vs. alloyed samples and the fast decay in thermal conductivity for low impurity concentration, are described in terms of a transition from a collective to kinetic regime in phonon transport. We show that thermal transport in pure bulk silicon samples is mainly collective, and that impurity/alloy and boundary scattering are responsible for the destruction of this regime with an associated strong reduction in thermal conductivity, leaving kine…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs. interstitial diffusers, which can inhibit understanding and prediction of their behavior under different temperature, irradiation, and alloying conditions. Therefore, first-principles calculations based on density functional theory (DFT) have been employed to predict the temperature-dependent dilute impurity diffusion coefficients for 14 substitutional alloying el…
Using spin-1/2 description of valence holes and Kondo coupling between local spins and carriers, GaAs-based III-V diluted magnetic semiconductors (DMS)are studied in the coherent potential approximation(CPA). Our calculated relation of ground-state energy and impurity magnetization shows that ferromagnetism is always favorable at low temperatures. For very weak Kondo coupling, the density of states (DOS) of the host semiconductor is not modified much. Impurity band can be generated at the host band bottom only when Kondo coupling is strong enough. Using Weiss molecular theory, we predict a lin…
We address the electron transport characteristics in bulk half-Heusler alloys with their compositions tuned to the borderline between topologically nontrivial semi-metallic and trivial semiconducting phases. The precise first-principles calculations based on the coherent potential approximation (CPA) reveal that all the studied systems exhibit sets of dispersionless impurity-like resonant levels, with one of them being located right at the Dirac point. By means of the Kubo formalism we reveal that the residual conductivity of these alloys is strongly suppressed by impurity scattering, whereas …
The carrier spin and impurity spin densities in diluted magnetic semiconductors are considered using a semiclassical approach. Equations of motions for the spin densities and the carrier spin current density in the paramagnetic phase are derived, exhibiting their coupled diffusive dynamics. The dynamical spin susceptibilities are obtained from these equations. The theory holds for p-type and n-type semiconductors doped with magnetic ions of arbitrary spin quantum number. Spin-orbit coupling in the valence band is shown to lead to anisotropic spin diffusion and to a suppression of the Curie tem…
We present results of detailed study on the electron dispersions and Fermi surface of lead telluride doped with $2\%$ of thallium, which is resonant impurity in PbTe. Using the KKR--CPA method, Bloch spectral functions (BSFs), which replace the dispersion relations in alloys, are calculated, and BSFs intensity maps over the Brillouin zone (alloy Fermi surface cross-sections) are presented. It is shown, that close to the valence band edge, Tl does not create an isolated impurity band, but due to its resonant character, strongly disturbs the host electronic bands, leading to disappearance of sha…
The challenging problem of skew scattering for Hall effects in dilute ferromagnetic alloys, with intertwined effects of spin-orbit coupling, magnetism and impurity scattering, is studied here from first principles. Our main aim is to identify chemical trends and work out simple rules for large skew scattering in terms of the impurity and host states at the Fermi surface, with particular emphasis on the interplay of the spin and anomalous Hall effects in one and the same system. The predicted trends are benchmarked by referring to three different \emph{ab initio} methods based on different appr…
Magneto-optical Kerr effect hysteresis loops at various wavelengths in the visible/near-infrared range have been used to characterize the magnetic properties of alloys obtained by implanting Mn ions at fixed energy in a Ge matrix. The details of the hysteresis loops reveal the presence of multiple magnetic contributions. They may be attributed to the inhomogeneous distribution of the magnetic atoms and, in particular, to the known coexistence of diluted Mn in the Ge matrix and metallic Mn-rich nanoparticles embedded in it [Phys. Rev. B 73, 195207(2006)].
We develop a theory for two-dimensional diluted magnetic semiconductor systems (e.g. $\textrm{Ga}_{1-x}\textrm{Mn}_{x}\textrm{As}$ layers) where the itinerant carriers mediating the ferromagnetic interaction between the impurity local moments, as well as the local moments themselves, are confined in a two-dimensional layer. The theory includes exact spatial disorder effects associated with the random local moment positions within a disordered RKKY lattice field theory description. We predict the ferromagnetic transition temperature ($T_{c}$) as well as the nature of the spontaneous magnetizati…
The liquid-solid diffusion couple technique, supported by phenomenological analysis and nano-indentation tests, is proposed on account of the relatively low melting points of Mg to explore the diffusion mobility and creep deformation. The potential of this strategy is demonstrated in Mg-Ga hcp alloys where Ga solute (i.e. impurity) and Mg solvent diffusions in hcp Mg-Ga alloys were both unveiled. It was followed by mapping the compressive creep behavior via nanoindentation along the composition arrays within the same Mg-Ga couple sample. The compressive creep resistance of Mg-Ga hcp alloys inc…
Spectroscopic data demonstrate that impurity D/A levels in doped semiconductor nanostructures are energetically pinned, resulting in variations in D/A binding energies with increasing quantum confinement. Using magnetic circular dichroism spectroscopy, the donor binding energies of Co2+ ions in colloidal ZnSe quantum dots have been measured as a function of quantum confinement and analyzed in conjunction with ab initio density functional theory calculations. The resulting experimental demonstration of pinned impurity levels in quantum dots has far-reaching implications for physical phenomena i…
We present results of a numerical mean field treatment of interacting spins and carriers in doped diluted magnetic semiconductors, which takes into account the positional disorder present in these alloy systems. Disorder is found to enhance the ferromagnetic transition temperature significantly for metallic densities not too far from the metal-insulator transition. Concurrently, the ferromagnetic phase is found to have very unusual temperature dependence of the magnetization as well as specific heat as a result of disorder. Unusual spin and charge transport is implied.
In recent years, disorder has been shown to be crucial for the understanding of diluted magnetic semiconductors. Effects of disorder in these materials are reviewed with the emphasis on theoretical works. The types and spatial distribution of defects are discussed. The effect of disorder on the intimately related transport and magnetic properties are considered from the viewpoint of both the band picture and the isolated-impurity approach. Finally, the derivation and properties of spin-only models are reviewed.
While achieving high Curie temperatures (above room temperature) in diluted magnetic semiconductors remains a challenge in the case of well controlled homogeneous alloys, several systems characterized by a strongly inhomogeneous incorporation of the magnetic component appear as promising. Incorporation of manganese into germanium drastically alters the growth conditions, and in certain conditions of low temperature Molecular Beam Epitaxy it leads to the formation of well organized nanocolumns of a Mn-rich material, with a crystalline structure in epitaxial relationship with the Mn-poor germani…
An argument is given showing that Coulomb attraction between conduction electrons and impurity ions in a dilute magnetic alloy (DMA) can be disregarded, provided the system's inverse temperature beta is replaced by an effective inverse temperature t < beta. This replacement allows to remove the singularity in Kondo's expression for DMA impurity resistivity and extend his theory to 0 K. The extended Kondo formula agrees with experimental data on resistivity of CuFe in the range of low temperatures and in the neighbourhood of the resistivity minimum. Using an asymptotic solution of the thermodyn…
Puzzling disagreement between photoemission and optical findings in magnetically doped GaN and ZnO is explained within a generalized alloy theory. The obtained results show that the strong coupling between valence-band holes and localized spins gives rise to a mid-gap Zhang-Rice-like state, to a sign reversal of the apparent p-d exchange integral, and to an increase of the band-gap with the magnetic ion concentration.
We consider the optical properties of a single magnetic impurity in a self-assembled quantum dot. We show that using the resonant pumping one can address and manipulate selectively individual spin states of a magnetic impurity. The mechanisms of resonant optical polarization of a single impurity in a quantum dot involve anisotropic exchange interactions and are different to those in diluted semiconductors. A Mn impurity can act as qubit. The limiting factors for the qubit manipulation are the electron-hole exchange interaction and finite temperature.
To understand the unexpectedly high thermoelectric performance observed in the thin-film Heusler alloy Fe$_2$V$_{0.8}$W$_{0.2}$Al, we study the magnon drag effect, generated by the tungsten based impurity band, as a possible source of this enhancement, in analogy to the phonon drag observed in FeSb$_2$. Assuming that the thin-film Heusler alloy has a conduction band integrating with the impurity band, originated by the tungsten substitution, we derive the electrical conductivity $L_{11}$ based on the self-consistent t-matrix approximation and the thermoelectric conductivity $L_{12}$ due to mag…
We propose a new scheme for numerically computing collective-mode spectra for large-size systems, using a reformulation of the Random Phase Approximation. In this study, we apply this method to investigate the spectrum and nature of the spin-waves of a (III,Mn)V Diluted Magnetic Semiconductor. We use an impurity band picture to describe the interaction of the charge carriers with the local Mn spins. The spin-wave spectrum is shown to depend sensitively on the positional disorder of the Mn atoms inside the host semiconductor. Both localized and extended spin-wave modes are found. Unusual spin a…
Dilution effects on the long-range ordered state of the doubly degenerate $e_g$ orbital are investigated. Quenched impurities without the orbital degree of freedom are introduced in the orbital model where the long-range order is realized by the order-from-disorder mechanism. It is shown by the Monte-Carlo simulation and the cluster-expansion method that a decrease in the orbital ordering temperature by dilution is remarkable in comparison with that in the randomly diluted spin models. Tiltings of orbitals around impurity cause this unique dilution effects on the orbital systems. The present t…
(Ga,Mn)As is a paradigm diluted magnetic semiconductor which shows ferromagnetism induced by doped hole carriers. With a few controversial models emerged from numerous experimental and theoretical studies, the mechanism of the ferromagnetism in (Ga,Mn)As still remains a puzzling enigma. In this Letter, we use soft x-ray angle-resolved photoemission spectroscopy to positively identify the ferromagnetic Mn 3d-derived impurity band in (Ga,Mn)As. The band appears hybridized with the light-hole band of the host GaAs. These findings conclude the picture of the valence band structure of (Ga,Mn)As dis…
We develop a lattice mean field theory for ferromagnetic ordering in diluted magnetic semiconductors by taking into account the spatial fluctuations associated with random disorder in the magnetic impurity locations and the finite mean free path associated with low carrier mobilities. Assuming a carrier-mediated indirect RKKY exchange interaction among the magnetic impurities, we find substantial deviation from the extensively used continuum Zener model Weiss mean-field predictions. Our theory allows accurate analytic predictions for Tc, and provides simple explanations for a number of observe…
We report the realization of a new multi-band-gap semiconductor. The highly mismatched alloy Zn1-yMnyOxTe1-x has been synthesized using the combination of oxygen ion implantation and pulsed laser melting. Incorporation of small quantities of isovalent oxygen leads to the formation of a narrow, oxygen-derived band of extended states located within the band gap of the Zn1-yMnyTe host. When only 1.3% of Te atoms is replaced with oxygen in a Zn0.88Mn0.12Te crystal (with band gap of 2.32 eV) the resulting band structure consists of two direct band gaps with interband transitions at ~1.77 eV and 2.7…
For the prototype diluted ferromagnetic semiconductor (Ga,Mn)As, there is a fundamental concern about the electronic states near the Fermi level, i.e., whether the Fermi level resides in a well-separated impurity band derived from Mn doping (impurity-band model) or in the valence band that is already merged with the Mn-derived impurity band (valence-band model). We investigate this question by carefully shifting the Fermi level by means of carrier compensation. We use helium-ion implantation, a standard industry technology, to precisely compensate the hole doping of GaAs-based diluted ferromag…
We present a detailed study, within the mean-field approximation, of an impurity band model for III-V diluted magnetic semiconductors. Such a model should be relevant at low carrier densities, below and near the metal-insulator transition. Positional disorder of the magnetic impurities inside the host semiconductor is shown to have observable consequences for the shape of the magnetization curve. Below the critical temperature the magnetization is spatially inhomogeneous, leading to very unusual temperature dependence of the average magnetization as well as specific heat. Disorder is also foun…
