ChemInform Abstract: Electronic Band Structure Study of the Transport Properties of the Intermetallic Compounds ZrRuP and ZrRuSi.

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: Bulk and Surface Electronic Structure of the Layered Sub‐Nitrides Ca2N and Sr2N.

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: Pressure‐Induced Phase Transition of SnH4: A New Layered Structure.

A new phase of SnH₄ with C2/m symmetry is predicted by first‐principle calculations using the Vienne ab initio simulation package (VSAP code) at pressures <400 GPa.     

ChemInform Abstract: Theoretical Investigations of Novel Zinc Oxide Polytypes and In‐Depth Study of Their Electronic Properties.

Possible stable polytypes of ZnO are predicted using simulated annealing and threshold runs with an empirical potential followed by local minimization on ab initio level.     

ChemInform Abstract: Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals.

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: First‐Principles Prediction on the High‐Pressure Structures of Transition Metal Diborides (TMB2, TM: Sc,Ti, Y,Zr).

Two novel high‐pressure structures are predicted for the title compounds: a monoclinic structure (space group C2/m, Z = 4) for ScB₂ and YB₂ stable above 208 and 163 GPa, resp., and a tetragonal α‐ThSi₂ type structure (I4₁/amd, Z = 4) for TiB₂ which is stable above 215 GPa.     

ChemInform Abstract: Two‐Dimensional Phosphorus Oxides as Energy and Information Materials.

The lowest‐energy structures of two‐dimensional P_nO (n = 8, 6, 4, 2), P₄O₄, and P₂O₃ are predicted by a global optimization method based on the particle swarm optimization technique.     

ChemInform Abstract: Novel Structures and Superconductivities of Calcium—Lithium Alloys at High Pressures: A First‐Principles Study.

The crystal structures of Ca—Li alloys are investigated in the pressure range 0—200 GPa using a structure search method based on particle‐swarm optimization algorithms in combination with DFT calculations.     

ChemInform Abstract: Electronic Structure,Elastic Anisotropy,Thermal Conductivity and Optical Properties of Calcium Apatite Ca5(PO4)3X (X: F,Cl or Br).

The structural properties, phase stability, electronic structure, elastic properties, and optical properties of Ca₅(PO₃)₄F (FA), Ca₅(PO₃)₄Cl (ClA) and Ca₅(PO₃)₄Br (BrA) are studied by DFT calculations with the generalized gradient approximation.     

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: The Stability,Electronic Properties,and Hardness of SiN2 under High Pressure.

The competing structures of SiN₂ under high pressures are predicted using a variable-cell particle swarm optimization algorithm with the CALYPSO code for crystal structure prediction.