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Site preference and electronic structure of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

structures. These Mn 2 YZ alloys (where Y denotes 3d elements) have been thoroughly investigated. However, the electronic structure as well as half-metallicity of Heusler alloys containing 4d or 5d elements is not very clear. Recently, Abada et al. [ 22 ] have found Mn 2 ZrZ (Z = Si, Ge) alloy exhibiting half-metallicity in theory, and Endo et al. [ 23 ] have synthesized a new Heusler alloy Mn 2 RuSn, which besides Mn contained a 4d-element Ru, indicating the possibility to find new functional materials in Heusler alloys consisting of 4d elements in theory and experiment

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Effect of sintering parameters using the central composite design method, electronic structure and physical properties of yttria-partially stabilized ZrO2 commercial ceramics

experiments compared to the traditional trial and error method, providing the best combination of factors. The present paper has as its aim to explore the grain size, hardness and volumetric shrinkage of 3Y-PSZ ceramics by creating a statistical model using the CCD method. Moreover, we explained in details the electronic structure by X-ray diffraction (XRD), Rietveld refinement, clusters modeling and electron density map of 3Y-PSZ ceramics. Field emission scanning electron microscopy (FESEM) was employed to verify the sintering and growth process of 3Y-PSZ ceramics

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Electronic structure and optical properties of (BeTe)n/(ZnSe)m superlattices

Abstract

The structural, electronic and optical properties of (BeTe)n/(ZnSe)m superlattices have been computationally evaluated for different configurations with m = n and m≠n using the full-potential linear muffin-tin method. The exchange and correlation potentials are treated by the local density approximation (LDA). The ground state properties of (BeTe)n/(ZnSe)m binary compounds are determined and compared with the available data. It is found that the superlattice band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(ω), the refractive index n(ω) and the refractivity R(ω), are calculated for radiation energies up to 35 eV.

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DFT study of optoelectronic spectra of barium cadmium chalcogenides (Ba2CdX3, X = S, Se and Te)

tephanie L., R obert S., F eigelson and S tefano C., “High-throughput combinatorial database of electronic band structures for inorganic scintillator materials”, Electronic structure data of selected potential scintillators . Supplemental Information for the article – Amazon AWS ACS Comb. Sci., 13 (2011), 382. [27] K ristin P ersson , Materials Data on Ba 2 CdS 3 (SG: 62), Materials Project. https://materialsproject.org/materials/mp-8885/ [28] K ristin P ersson , Materials Data on Ba 2 CdSe 3 (SG: 62), Materials Project. https

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Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

Abstract

We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

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Electronic structure, first and second order physical properties of MPS4: a theoretical study

1 Introduction Modern technological developments require more research on the physical properties of materials such as optical and mechanical properties, which are closely linked to crystalline and electronic structures of the materials. In a recent survey [ 1 ], it has been pointed out that chalcogenide materials are potential candidates for nonlinear optical applications. They possess high nonlinear optical (NLO) coefficients and large transparency domains extending in the middle-IR region above 5 µm. Furthermore, chalcogenide materials show rich

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The Aharonov-Bohm Effect and Transport Properties in Graphene Nanostructures

Abstract

In this paper we discuss interplays between the Aharonov-Bohm effect and the transport properties in mesoscopic ring structures based on graphene. The interlayer interaction leads to a change of the electronic structure of bilayer graphene ring such that the electronic energy dispersion law exhibits a gap, either by doping one of the layers or by the application of an external perpendicular electric field. Gap adjustments can be done by varying the external electric field, which provides the possibility of obtaining mesoscopic devices based on the electronic properties of bilayer graphene. This opens the way to controllable manipulations of phase-coherent mesoscopic phenomena, as well as to Aharonov-Bohm oscillations depending on the height of the potential step and on the radius of the ring. For this purpose one resorts to a tight-binding model such as used to the description of conductance.

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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations

1 Introduction (Rare-earth)Ba 2 Cu 3 O 7 (R123) was the first series of high-T C superconducting materials for which it was found out that a diamagnetic yttrium ion Y could be replaced by a magnetic rare-earth element without influencing the superconductivity [ 1 ]. It was also noted that there were three exceptions, namely, Ce, Pr and Tb. Interestingly, ab initio electronic structure calculations showed that electronic bands of PrBa 2 Cu 3 O 7 [ 2 – 5 ] or the hypothetical stoichiometric CeBa 2 Cu 3 O 7 [ 6 ] and TbBa 2 Cu 3 O 7 [ 7 ] systems have

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Electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations

Abstract

The electronic structures of Hg-doped anatase TiO2 with different O vacancy concentrations were calculated using the first-principles based on the density functional theory. The calculated results show that the forbidden band widths of Hgdoped anatase TiO2 widened along with the increase of O vacancy concentration, which is responsible for the blue shift in the absorption edges. It can be deduced from the present study that the Hg-doped TiO2 samples prepared in the experimental research contain a certain quantity of O vacancies.

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Electronic structure and possible martensitic transformation in Ni2FeIn alloy

Abstract

The electronic structure and magnetic properties of Heusler alloys (Ni2FeIn) have been studied by first principle calculations. The possible tetragonal martensitic transformation has been predicted and the structure optimization was made on cubic austenitic Ni2FeIn in Cu2MnAl type. The equilibrium lattice constant of austenitic Ni2FeIn is 6.03 Å. In tetragonal phase, the global energy minimum occurs at c/a = 1.29. The corresponding equilibrium lattice constants for martensite Ni2FeIn are a = b = 5.5393 Å and c = 7.1457 Å, respectively. In the austenitic phase, E F is located at the peak in the minority DOS for c/a = 0.96 to 1.20, but in the martensitic phase, E F moves to the bottom of the valley in the minority DOS, reducing the value of N(E F) effectively. Both austenitic and martensitic phases are ferromagnetic and the Ni and Fe partial moments contribute mainly to the total moments. Therefore, the martensitic transformation behavior in Ni2FeIn is predicted.

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