Theoretical Study of the Electronic Structure and Magnetic Properties of Pt‐Doped LiFeAs via First Principle DFT

First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO 2) 2L (L=4,4′-bipyridine)

Electronic structure and magnetic properties of the [formula omitted] compound

In this work, the electronic band structures, total density of state, partial density of state, and optical properties were investigated using the first principle method for SnWO4 via generalized gradient approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The estimated band gap was found to be 0.557 eV which is supported for good semiconductor. The density of states and partial density of the states were simulated for evaluating the nature of 5s, 4d 5p for Sn, 6s, 4f, 5d for W and 2s, 2p for O atom for SnWO4. The optical properties for instance, conductivity, dielectric function, and the loss function were calculated. The main goal of this research study was to determine the Fe doping activity on the electronics structure and optical properties by 8%, and the band gap was recorded in 0.0 eV, showing as a superconductor. Regarding the optical properties, the loss function was decreased after doping.

This study investigated the interface energy, work of adhesion, and electronic structural properties at the Ag/Au/M(Cu,Ni) interface, employing the first-principles method based on density functional theory. First, the structures of various binary and ternary interfaces were optimized. Subsequently, the total density of states (TDOS), partial density of states (PDOS), charge distribution, and bonding characteristics of these interfaces were investigated. Additionally, the interface energy and work of adhesion of these interfaces were calculated. The results indicated that the Ag/Au/Ni interface exhibited higher stability and bonding strength compared to the Ag/Au/Cu interface. The contribution of the PDOS of atoms at the Ag/Au/M(Cu,Ni) interface to the TDOS can be primarily attributed to d-orbital electrons, while s- and p-orbit electrons had minimal influence on PDOS.Notably, d-d orbital hybridization emerged between the d-orbit electrons in Cu and Ni atoms and those in Ag and Au atoms, enhancing structural stability. Two distinct peaks in the TDOS of Ag/Ni, Au/Ni, and Ag/Au/Ni interfaces appeared near the Fermi level, corresponding to d-d orbital hybridization involving Ni, Ag, and Au atoms. At the Ag/Au/Cu and Ag/Au/Ni interfaces, resonance peaks corresponding to the s and p orbits of Ag and the s and p orbits of Au, as well as the d orbits of Ag and Au, indicated the presence of a relatively strong metallic bond between Ag and Au atoms. Furthermore, the Ag/Ni and Au/Ni systems exhibited greater average electron transfer compared to the Ag/Cu and Au/Cu systems. Moreover, atomic bond lengths at the Ag/Au/Ni interface were significantly less than those at the Ag/Au/Cu interface, indicating higher stability of the Ag/Au/Ni interface compared to the Ag/Au/Cu interface.

The novelty of the Molybdenum disulfide (MoS2) emerges owing to its opportunity to replace graphene and Si technology. In order to explore the great potential of the MoS2 in current technology, its doping with the titanium (Ti) is performed using the first principle calculations. The exchange and correlation effects are approximated using the Perdew–Burke–Ernzerhof, generalized gradient approximation (PBE-GGA) as employed in the Wien2k code. The Ti atoms substitute the Mo atoms and different concentrations (3.7%, 5.55%, 12.5%) are computationally realized in the current study. A review of the partial density of states (PDOS) and total density of states (TDOS) suggest a remarkable contribution of Ti 3d-states while these dopant states appreciably participate in tuning the electronic properties of Ti doped MoS2 (Ti:MoS2). A blueshift in the absorption spectrum is noticed along with increase in Ti concentrations which leads to its potential uses in the high energy visible optoelectronic applications. Moreover, an increase in dielectric constant and refractive index is observed which further extends the uses of the proposed material (Ti:MoS2) in the fields of photonic, photodetectors, optics, and photosensing applications.

Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations

This research presents the structural, optical, elastic, and electronic properties of cubic Barium-based halide-Perovskites in combination with Al and Tl elements of the form XBaF3 (X = Al and Tl). The density functional theory with the generalized gradient approximation of Perdew–Burke–Ernzerhof and the Trans-Blaha modified Becke Johnson (TB-mBJ) approximation are employed for the consideration of exchange-correlation effects. Structurally these compounds are found to be cubic with a space group of Pm-3 m (#221). The computed band’s structure with TB-mBJ confers precise electronic properties of these materials as it is a precise and accurate approximation for bands structure prediction. The computation of bands structure for both the materials reveals a semiconducting nature having a direct bandgap from X to X (X-point in the reciprocal lattice space to X-symmetry points), having values lying from 0 eV at Fermi level to 3.75 eV for TlBaF3 and 4.36 eV for AlBaF3. The total and partial densities of states, as well as their contribution to the different bands, are investigated and evaluated, i.e. total density of state and partial density of state are exploited. The IRelast package is used to calculate the elastic constants of these crystals, with cubic symmetries, which can then be used to explore elastic and mechanical characteristics. Elastic properties show that the compounds of interest are mechanically stable, anisotropic, and ductile. Besides this, due to the high value of shear modulus ‘G,’ these materials demonstrate resistance to plastic deformation. It is noticed that these compounds are transparent for incident photons based on their optical properties. Based on these interesting investigations of different physical properties for XBaF3 (X = Al and Tl), we have selected these materials and to our best understanding, this is the first comprehensive theoretical computation of these compounds which presents structural, optical, electronic, and elastic properties that have yet to be confirmed experimentally.

The galvanomagnetic, thermoelectric, and magnetic properties of some polycrystalline ${\text{Mo}}_{3}{\text{Sb}}_{7\ensuremath{-}x}{\text{Te}}_{x}$ compounds ($x=0.0$, 0.3, 1.0, 1.6, and 2.2) have been experimentally investigated from 2 to 350 K. These samples were prepared via a metallurgical route, and characterized by x-ray diffraction and electron probe microanalysis. Experiments were completed by theoretical information including dispersion curves, and total and partial densities of states within the framework of the Korringa-Kohn-Rostoker method with the coherent-potential approximation. These theoretical aspects have highlighted a shift of the Fermi level toward the valence-band edge with increasing $x$ that can be understood within a rigid-band model. Transport property measurements have not only provided compelling evidence for this picture but have also shown that their variations with the Te content is consistent with a progressive crossover from a metalliclike to a semiconductinglike state as theoretically suggested. The enhancement of the thermal conductivity as $x$ increases constitutes one of the most impressive properties of this system. This surprising behavior is tentatively ascribed to the disappearance of a strong scattering of phonons by magnetic excitations displayed by ${\text{Mo}}_{3}{\text{Sb}}_{7}$. The compositional evolution of the magnetic properties has brought further evidence of a progressive suppression of these magnetic excitations as the Te concentration increases. In addition, magnetic susceptibility together with specific-heat measurements have confirmed the decrease in the total density of states at the Fermi level with $x$ suggested by our band-structure calculations.

Electronic structure, mechanical and optical properties of TiAl3 (L12 & D022) via first-principles calculations

Structural, electronic, optical and mechanical properties of oxide-based perovskite ABO3 (A = Cu, Nd and B = Sn, Sc): A DFT study

First-principles calculations to investigate structural, electronic and optical properties of Na based fluoroperovskites NaXF3 (X= Sr, Zn)

Graphene, a monolayer of carbon atoms packed in a hexagonal structure, has become one of the most remarkable materials available to condensed matter physics and material science(engineering) today due to its nobel structural and electronic properties. In this paper, the structural, electronic, and magnetic properties of Mn-doped monolayer pristine graphene is studied using spin-polarized density functional theory (DFT). The results show that the substitution of Mn dopant atom at the C sites is energetically favorable and the dopants are strongly hybridized with neighboring C-atoms of graphene. The total density of state (TDOS), partial density of state (PDOS), and energy band structure calculations results revel that the electronic and magnetic properties of pristine graphene is being affected in the presence of Mn dopants. Thus, in the presence of Mn dopants nonmagnetic(paramagnetic) and metallic state of pristine graphene is turned to half-metallic with the ferromagnetic ground state. Based on result, we recommend that Mn doped graphene is Nobel material for spintronics and magnetic information storage applications.

This study examined the theoretical impact and modeling of photocatalyst, MoS 2 , on organic pollutants and wastewater treatment. The electronic band structures, density of state (total and partial), optical properties, and photocatalytic operation under UV or visible light were investigated by using the first principle method for MoS 2 and W doped by 5%. In order to calculate band gap, generalized gradient approximation (GGA) based on Perdew- Burke- Ernzerhof (PBE) was used. The band gap for MoS 2 was recorded at 1.78 eV which is close to the experimental value of 1.72-1.8 eV. To recognize the character of photocatalyst activities, the optical properties were investigated and calculated. Moreover, the total density of state and partial density of state were estimated for exploring the nature of 5s, 4d for Mo, and 3p for S atom for MoS 2 material. Concurrently, optical properties, absorption, reflection, refractive index, conductivity, dielectric function, and loss function were calculated. Having doped W with MoS 2 , the band gap, optical properties had changed and improved the photocatalytic effect to the hybridization of W. From the value of band gap and optical properties, it is clear that Mo 0.95 W 0.05 S 2 can provide better UV or visible light rather than MoS 2 .

First-principles studies of electronic structure, magnetic and optical properties of rare-earth (RE= Sm, Eu, Gd, and Er) doped ZnS

Ab-initio calculations of electronic structure and optical properties of TiAl alloy