Study of half-metallicity has been performed in a new series of Mn2ScZ (Z = Si, Ge and Sn) full Heusler alloys using density functional theory with the calculation and implementation of a Hubbard correction term (U).

We report the electronic, optical, and thermoelectric properties of full-Heusler alloy Fe2VAl with Fe antisite doping (Fe2+xV1−xAl) as obtained from the first-principles Tran-Blaha modified Becke-Johnson potential. The results are discussed in relation to the available experimental data and show good agreements for the band gap, magnetic moment, and optical spectra. Exploring our transport data for thermoelectric applicability suggest that Fe2+xV1−xAl is a good candidate with a high figure of merit (ZT) 0.75(0.65) for x = 0.25(0.50) at room temperature.

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A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

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Articles you may be interested inMorphology and structure evolution of Cu(In,Ga)S2 films deposited by reactive magnetron co-sputtering with electron cyclotron resonance plasma assistance Transition from ferromagnetism to diamagnetism in undoped ZnO thin films Appl. Phys. Lett. 95, 033104 (2009); 10.1063/1.3180708 Pulsed laser deposition of ferromagnetic Zn 0.95 Co 0.05 O thin films Appl. Phys. Lett. 93, 152509 (2008);Transition metal disulfides crystallizing in the pyrite structure (e.g., TMS 2 , with TM ¼ Fe, Co, Ni, and Cu) are a class of materials that display a remarkably diverse array of functional properties. These properties include highly spin-polarized ferromagnetism (in Co 1Àx Fe x S 2 ), superconductivity (in CuS 2 ), an antiferromagnetic Mott insulating ground state (in NiS 2 ), and semiconduction with close to optimal parameters for solar absorber applications (in FeS 2 ). Exploitation of these properties in heterostructured devices requires the development of reliable and reproducible methods for the deposition of high quality pyrite structure thin films. In this manuscript, we report on the suitability of reactive sputter deposition from metallic targets in an Ar/H 2 S environment as a method to achieve exactly this. Optimization of deposition temperature, Ar/H 2 S pressure ratio, and total working gas pressure, assisted by plasma optical emission spectroscopy, reveals significant windows over which deposition of single-phase, polycrystalline, low roughness pyrite films can be achieved. This is illustrated for the test cases of the ferromagnetic metal CoS 2 and the diamagnetic semiconductor FeS 2 , for which detailed magnetic and transport characterization are provided. The results indicate significant improvements over alternative deposition techniques such as ex situ sulfidation of metal films, opening up exciting possibilities for all-sulfide heterostructured devices. In particular, in the FeS 2 case it is suggested that fine-tuning of the sputtering conditions provides a potential means to manipulate doping levels and conduction mechanisms, critical issues in solar cell applications. Parenthetically, we note that conditions for synthesis of phase-pure monosulfides and thiospinels are also identified. V C 2012 American Institute of Physics. [http://dx.

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The electronic, thermoelectric, optical, and magnetic properties of the samarium aluminate (SmAlO3) compound is studied using the spin-polarized full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The exchange and correlation potential is treated with the generalized gradient approximation (GGA) and the Coulomb repulsion ([Formula: see text] Ry) has been calculated theoretically and was used for the GGA[Formula: see text] based approximated electronic structures. Additionally, the modified Becke–Johnson (mBJ) potential was also utilized along with the GGA[Formula: see text] approach for the calculation of the band gap. On the other hand, the optical properties were analyzed with the mBJ[Formula: see text] results and the thermoelectric properties were explained on the basis of the electronic structures and density of states (DOS) with a thermoelectric efficiency of 0.66 at 300 K. The minimum reflectivity at 1.13 eV (which was equal to 1.097 [Formula: see text]m) was found to be in agreement with the experimental results. Further refinements in the electronic structures were obtained by adding the spin–orbit coupling (SOC) interactions to the GGA[Formula: see text] approach, which was then combined with the mBJ approximations. Hence, a conclusion using the combined mBJ[Formula: see text]SOC study indicates that the SmAlO3 compound is a potential candidate for both thermoelectric as well as magnetic devices.