The Mössbauer spectroscopy of iron carbides (α-Fe, γ'-FeC, η-Fe2C, ζ-Fe2C, χ-Fe5C2, h-Fe7C3, θ-Fe3C, o-Fe7C3, γ'-Fe4C, γ''-Fe4C, and α'-Fe16C2) is predicted utilizing the all electron full-potential linearized augmented plane wave (FLAPW) approach across various functionals from LDA to GGA (PBE, PBEsol, and GGA + U) to meta-GGA to hybrid functionals. To validate the predicted MES from different...

Abstract The Fe n GeTe 2 systems are recently discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. sub-systems belonging to class special because they show site-dependent magnetic behavior. We focus on the critical evaluation of properties and electron correlation effects in ( = 3, 4, 5) (FGT) performing first-principles calculations. Three different ab ...

The magnetic properties, electronic band structure and Fermi surfaces of the hexagonal Cr2GeC system have been studied by means of both generalized gradient approximation (GGA) and the +U corrected method (GGA+U). The effective U value has been computed within the augmented plane-wave theoretical scheme by following the constrained density functional theory formalism of Anisimov et al. [1]. On ...

The magnetic properties, electronic band structure and Fermi surfaces of the hexagonal Cr(2)GeC system have been studied by means of both generalized gradient approximation (GGA) and the +U corrected method (GGA + U). The effective U value has been computed within the augmented plane wave theoretical scheme by following the constrained density functional theory formalism of Anisimov and Gunnars...

A previous NMR structure of the duplex 5'GGU GGA GGCU/PCCG AAG CCG5' revealed an unusually stable RNA internal loop with three consecutive sheared GA pairs. Here, we report NMR studies of two duplexes, 5'GGU GGA GGCU/PCCA AAG CCG5' (replacing the UG pair with a UA closing pair) and 5'GGU GAA GGCU/PCCG AAG CCG5' (replacing the middle GA pair with an AA pair). An unusually stable loop with three ...

We construct a generalized gradient approximation ~GGA! for the density nxc(r,r1u) at position r1u of the exchange-correlation hole surrounding an electron at r, or more precisely for its system and spherical average ^nxc(u)&5(4p) *dV u N *dr n(r)nxc(r,r1u). Starting from the second-order density gradient expansion, which involves the local spin densities n↑(r),n↓(r) and their gradients 1n↑(r),...

The electronic structure of Pr-doped ZrSiO4 is calculated using modified Becke–Johnson potential plus on-site Coulomb interaction (MBJ + U). minimum energy gap the MBJ method 5.8 eV, which close to experimental value. When a Pr atom replaced one Zr atoms, strongly localized 4f states appear in forbidden ZrSiO4. By considering addition potential, empty about 2 eV above valence band maximum Compa...