Related papers: Structure and stability of Al$_2$Fe
Transmission electron microscopy studies of [110] and [111] oriented FeCr_2S_4 single crystals at different temperatures reveal a structural transition at low temperatures indicating a cubic-to-triclinic symmetry reduction within…
Using density functional theory, we explore the possibility of two monolayer monochalcogenides, namely, MoS and WS (buckled and puckered). Our results on cohesive energy and phonon dispersion predict that the buckled structures of both MoS…
The iron-based superconductors that contain FeAs layers as the fundamental building block in the crystal structures have been rationalized in the past using ideas based on the Fermi Surface nesting of hole and electron pockets when in the…
A series of first principles calculations have been carried out in order to discuss electronic structure, phonon dynamics, structural instabilities and the nature of martensitic transformations of the Heusler alloys Ni$_2$Mn(Ga, Ge, Al) and…
Neutron diffraction measurements of a high quality single crystal of CaFe2As2 are reported. A sharp transition was observed between the high temperature tetragonal and low temperature orthorhombic structures at TS = 172.5K (on cooling) and…
The FeSe superconductor and its related systems have attracted much attention in the iron-based superconductors owing to their simple crystal structure and peculiar electronic and physical properties. The bulk FeSe superconductor has a…
The crystal structure of the superconductor FeSe0.44Te0.56 was redetermined by high-resolution X-ray single crystal diffraction at 173 K (anti-PbO-type, P4/nmm, a=3.7996(2), c=5.9895(6) A, R1=0.022, wR2=0.041, 173 F^2). Significantly…
We present a new approach to study the magnetic phase stability of magnetic overlayers on nonmagnetic substrates. The exchange integrals among magnetic atoms in the overlayer are estimated in the framework of the adiabatic approximation and…
I study dynamical instabilities in Ta$_2$NiSe$_5$ using density functional theory based calculations. The calculated phonon dispersions show two unstable optical branches. All the acoustic branches are stable, which shows that an elastic…
In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN,…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
Stable vortices with topological charge of 3 and 4 are examined numerically and analytically in photonic quasicrystals created by interference of 5 as well as 8 beams, in the cases of cubic as well as saturable nonlinearities. These…
Structural, magnetic, electrical transport, and heat capacity data are reported for single crystals of TlFe1.6Se2. This compound crystallizes in a tetragonal structure similar to the ThCr2Si2 structure, but with vacancies in the Fe layer.…
First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…
The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…