ChemInform Abstract: Site Preference,Magnetism and Lattice Vibrations of Intermetallics Lu2Fe17‐xTx (T: Cr,Mn, Ru).

An atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu₂Fe_17‐xM_x (M: Cr, Mn, Ru) is presented.     

ChemInform Abstract: Magnetooptical Properties of Transition Metal Compounds XPt3 (X: V,Cr, Mn,Fe, Co) and X3Pt (X: Fe,Co)

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Chemical Bonding in the Ternary Transition Metal Bismuthides Ti4MBi2 with M: Cr,Mn, Fe,Co, and Ni

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Bonding,Structure, and Stability of Ternary Hydrides A2MH2 (A: Li,Na; M: Pd,Pt).

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Predictions of the Pt8Ti Phase in Unexpected Systems.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Electronic Structure Calculations for the Ternary Intermetallic Compounds A2MX and AMX2 (A: Li; M: Rh,Pd, Ir,Pt; X: Al,Ga, In) Using Density‐Functional Theory.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Structural,Electronic and Elastic Properties of MAX Phases M2GaN (M: Ti,V and Cr)

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: First‐Principles Calculations of the Elastic and Electronic Properties of the Cubic Perovskites SrMO3 (M: Ti,V, Zr and Nb) in Comparison with SrSnO3.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.     

ChemInform Abstract: Scaffolding,Ladders, Chains,and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering.

The electronic structures of “Ti_9‐nFe_2+nRu₁₈B₈” (n = 0, 0.5, 1, 2, 3), including the recently synthesized compounds Ti_9‐nFe_2+nRu₁₈B₈ (n = 1, 2), are determined by TB‐LMTO‐ASA computations.     

ChemInform Abstract: Two‐Dimensional Cu2Si Monolayer with Planar Hexacoordinate Copper and Silicon Bonding.

A new Cu₂Si two‐dimensional monolayer featuring planar hexacoordinate copper and planar hexacoordinate silicon is predicted on the basis of DFT calculations and molecular dynamic simulations.     

ChemInform Abstract: First-Principles Study of Defective and Nonstoichiometric Sr2FeMoO6.

The influence of disorder and stoichiometry-breaking point defects on the structural and magnetic properties of Sr₂FeMoO₆ is studied by electronic structure calculations within the spin-polarized GGA+U approach.     

ChemInform Abstract: B2N2O4: Prediction of a Magnetic Ground State for a Light Main‐Group Molecule.

DFT and coupled‐cluster calculations show that the B₂N₂O₄ molecule has a triplet ground state and therefore is paramagnetic.     

ChemInform Abstract: Structure Prediction of Binary Pernitride MN2 Compounds (M: Ca,Sr, Ba,La, and Ti)

Based on ab initio calculations at various pressures meta(stable) modifications of CaN₂, LaN₂, and TiN₂ are predicted.