Related papers: Boron cage effects on Nd-Fe-B crystal structure's …
We report the electrochemical investigation and study the diffusion kinetics of boron doped Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ (B-NMFO) cathode materials for sodium-ion batteries. Notably, the B-NMFO cathode exhibits improved specific…
With single crystal X-ray diffraction studies, we compare the structures of three sample showing optimal superconductivity, K0.774(4)Fe1.613(2)Se2, K0.738(6)Fe1.631(3)Se2 and Cs0.748(2)Fe1.626(1)Se2. All have an almost identical ordered…
We have synthesized four iron-based oxyarsenide superconductors Rb$Ln_2$Fe$_4$As$_4$O$_2$ ($Ln$ = Sm, Tb, Dy and Ho) resulting from the intergrowth of RbFe$_2$As$_2$ and $Ln$FeAsO. It is found that the lattice match between RbFe$_2$As$_2$…
We present a comprehensive first-principles investigation of boron fullerenes and two-dimensional boron sheets, unified under a coordination-based framework. By classifying over a dozen boron nanostructures, including B$_{12}$, B$_{40}$,…
The structural, magnetic, and electronic properties of NdFe$_{0.5}$Mn$_{0.5}$O$_3$ have been studied in detail using bulk magnetization, neutron/x-ray diffraction and first principles density functional theory calculations. The material…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
The accumulation of boron within the porous nickel ferrite (NiFe2O4, NFO) deposited on fuel rods is a major technological problem with important safety and economical implications. In this work the electronic structure of nickel ferrite is…
We study the magnetism and lattice distortion of Fe_{1+y}Te_{1-x}Se_x with a general field theory formalism, motivated by recent neutron scattering experiments. Besides the Ising nematic order parameter which can be naturally defined in the…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from…
The lattice properties at low temperatures of two samples of NdFeAsO1-xFx (x=0.05 and 0.25) have been examined in order to investigate possible structural phase transition that may occur in the optimally doped superconducting sample with…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
Inelastic neutron scattering experiments were performed to investigate the crystalline electric field (CEF) excitations of Nd3+ (J = 9/2) in the iron pnictide NdFeAsO. The crystal field level structures for both the high-temperature…
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
We develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)- anions. The FEs agree well with values obtained from first…
Single crystal neutron diffraction is used to investigate the magnetic and structural phase diagram of the electron doped superconductor Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$. Heat capacity and resistivity measurements have demonstrated that Co…