Related papers: Electronic structure, hyperfine interactions and d…
Magnetic properties and bonding analyses of perovskite structure Co$_{4}$N nitride have been investigated within density functional theory using both pseudo potential and all electron methods. In the same time, the structural and magnetic…
In this paper we report comprehensive experimental and theoretical investigation of magnetic and electronic properties of the intermetallic compounds Pr2Fe17 and Gd2Fe17. For the first time electronic structure of these two systems was…
Atomic, electronic, and magnetic structure of LaSrCo$_{1/2}$Fe$_{1/2}$O$_4$ mixed-metal Ruddlesden-Popper oxide is investigated theoretically using self-consistent ACBN0 DFT + $U$ approach. We show that the electronic and magnetic…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
The finite-size effect on the antiferromagnetic (AF) transition and electronic configuration of iron has been observed in LiFePO4. Determination of the scaling behavior of the AF transition temperature (TN) versus the particle-size…
The current manuscript highlights the preparation of NiFe2O4 nanoparticles by adopting sol-gel auto combustion route. The prime focus of this study is to investigate the impact of gamma irradiation on the microstructural, morphological,…
First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…
The electronic structure of interstitial hydrogen in a compound semiconductor FeS$_2$ (naturally $n$-type) is inferred from a muon study. An implanted muon (Mu, a pseudo-hydrogen) forms electronically different defect centers discerned by…
We report the electronic structure of the iron-chalcogenide superconductor, Fe1.04(Te0.66Se0.34), obtained with high resolution angle-resolved photoemission spectroscopy and density functional calculations. In photoemission measurements,…
Hydrogen, while a promising sustainable energy carrier, presents challenges such as the embrittlement of materials due to its ability to penetrate and weaken their crystal structures. Here we investigate Fe4N nitride layers, formed on iron…
Density functional calculations of the electronic structure of the complex hydride NaAlH4 and the reference systems NaH and AlH3 are reported. We find a substantially ionic electronic structure for NaAlH4, which emphasizes the importance of…
We report on the metalorganic chemical vapor deposition (MOCVD) of GaN:Fe and (Ga,Fe)N layers on c-sapphire substrates and their thorough characterization via high-resolution x-ray diffraction (HRXRD), transmission electron microscopy…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
Manganese nitrides should be with amazing properties and promised application, because manganese atom is particular for its magnetism, valence states, high electron density, etc., and N atoms in compounds form different substructures. It is…
We performed calculations of electronic, optical and transport properties of graphene on hBN with realistic moir\'e patterns. The latter are produced by structural relaxation using a fully atomistic model. This relaxation turns out to be…
Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural distortion from the cubic antiperovskite structure in…
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…
Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the…