No Arabic abstract
We investigate the high temperature thermoelectric properties of Heusler alloys Fe2-xMnxCrAl (0<x<1). Substitution of 12.5% Mn at Fe-site (x = 0.25) causes a significant increase in high temperature resistivity (r{ho}) and an enhancement in the Seebeck coefficient (S), as compared to the parent alloy. However, as the concentration of Mn is increased above 0.25, a systematic decrement in the magnitude of both parameters is noted. These observations have been ascribed (from theoretical analysis) to a change in band gap and electronic structure of Fe2CrAl with Mn-substitution. Due to absence of mass fluctuations and lattice strain, no significant change in thermal conductivity is seen across this series of Heusler alloys. Additionally, S drastically changes its magnitude along with a crossover from negative to positive above 900 K, which has been ascribed to the dominance of holes over electrons in high temperature regime. In this series of alloys, S and r{ho} shows a strong dependence on the carrier concentration and strength of d-d hybridization between Fe/Mn and Cr atoms.
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann transport equation with constant relaxation time approximation, validated by NiTiSn. The chosen half-Heuslers are found to be an indirect band gap semiconductor, and the lattice thermal conductivity is comparable with the state-of-the-art thermoelectric materials. The estimated power factor for NiScP, NiScAs, and NiScSb reveals that their thermoelectric performance can be enhanced by appropriate doping rate. The value of ZT found for NiScP, NiScAs, and NiScSb are 0.46, 0.35, and 0.29, respectively at 1200 K.
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 magnon drag, based on the linear response theory, and estimate the temperature dependent electrical resistivity, Seebeck coefficient and power factor. Finally, we compare the theoretical results with the experimental results of the thin-film Heusler alloy to show that the origin of the exceptional thermoelectric properties is likely to be due to the magnon drag related with the tungsten-based impurity band.
We investigate the dependence of the electrical resistivity of $sim 60 $nm thick single crystalline graphite samples on the defect concentration produced by proton irradiation at very low fluences. We show that the resistivity decreases few percent at room temperature after inducing defects at concentrations as low as $sim 0.1 $ppm due to the increase in the carrier density, in agreement with theoretical estimates. The overall results indicate that the carrier densities measured in graphite are not intrinsic but related to defects and impurities.
We study anomalous Hall conductivity ($sigma$$_{rm AHC}$) and electronic band structures of Si-substituted Mn$_{2}$CoAl (Mn$_{2}$CoAl$_{1-x}$Si$_{x}$). First-principles calculations reveal that the electronic band structure is like a spin-gapless system even after substituting a quaternary element of Si for Al up to $x = $0.2 in Mn$_{2}$CoAl$_{1-x}$Si$_{x}$. This means that the Si substitution enables the Fermi level shift without largely changing the electronic structures in Mn$_{2}$CoAl. By using molecular beam epitaxy (MBE) techniques, Mn$_{2}$CoAl$_{1-x}$Si$_{x}$ epitaxial films can be grown, leading to the systematic control of $x$ (0 $le$ $x$ $le$ 0.3). In addition to the electrical conductivity, the values of $sigma$$_{rm AHC}$ for the Mn$_{2}$CoAl$_{1-x}$Si$_{x}$ films are similar to those in Mn$_{2}$CoAl films shown in previous reports. We note that a very small $sigma$$_{rm AHC}$ of $sim$ 1.1 S/cm is obtained for $x =$ 0.225 and the sign of $sigma$$_{rm AHC}$ is changed from positive to negative at around $x =$ 0.25. We discuss the origin of the sign reversal of $sigma$$_{rm AHC}$ as a consequence of the Fermi level shift in MCA. Considering the presence of the structural disorder in the Mn$_{2}$CoAl$_{1-x}$Si$_{x}$ films, we can conclude that the small value and sign reversal of $sigma$$_{rm AHC}$ are not related to the characteristics of spin-gapless semiconductors.
Co2FeSi, a Heusler alloy with the highest magnetic moment per unit cell and the highest Curie temperature, has largely been described theoretically as a half-metal. This conclusion, however, disagrees with Point Contact Andreev Reflection (PCAR) spectroscopy measurements, which give much lower values of spin polarization, P. Here, we present the spin polarization measurements of Co2FeSi by the PCAR technique, along with a thorough computational exploration, within the DFT and a GGA+U approach, of the Coulomb exchange U-parameters for Co and Fe atoms, taking into account spin-orbit coupling. We find that the orbital contribution (mo) to the total magnetic moment (mT) is significant, since it is at least 3 times greater than the experimental uncertainty of mT. Account of mo radically affects the acceptable values of U. Specifically, we find no values of U that would simultaneously satisfy the experimental values of the magnetic moment and result in the half-metallicity of Co2FeSi. On the other hand, the ranges of U that we report as acceptable are compatible with spin polarization measurements (ours and the ones found in the literature), which all are within approximately 40-60% range. Thus, based on reconciling experimental and computational results, we conclude that: a) spin-orbit coupling cannot be neglected in calculating Co2FeSi magnetic properties, and b) Co2FeSi Heusler alloy is not half-metallic. We believe that our approach can be applied to other Heusler alloys such as Co2FeAl.