[HTML][HTML] Structural, electronic, elastic, vibrational and thermodynamic properties of antiperovskites Mg3NX (X= Ge, Sn): A DFT study
The present work aims to investigate the structural, elastic, vibrational, electronic and
thermodynamic properties of cubic antiperovskite Mg 3 NX (X= Ge, Sn) employing within …
thermodynamic properties of cubic antiperovskite Mg 3 NX (X= Ge, Sn) employing within …
Structure inversion asymmetry enhanced electronic structure and electrical transport in 2D A3SnO (A = Ca, Sr, and Ba) anti-perovskite monolayers
Abstract Anti-perovskites A3SnO (A= Ca, Sr, and Ba) are an important class of materials due
to the emergence of Dirac cones and tiny mass gaps in their band structures originating from …
to the emergence of Dirac cones and tiny mass gaps in their band structures originating from …
Exploring the low-index surfaces of D52-La2O3 from the first-principles calculations
HF Sun, SP Sun, YR Wang, Y Zhang - Chemical Physics, 2024 - Elsevier
The surface relaxations, surface stability, electronic structures, and equilibrium morphology
of D5 2-La 2 O 3 were analyzed by means of first-principles calculations. The stoichiometric …
of D5 2-La 2 O 3 were analyzed by means of first-principles calculations. The stoichiometric …
The Cesium Oxide Mercuride Cs18Hg8O6
L Nusser, T Hohl, F Tambornino… - … für anorganische und …, 2022 - Wiley Online Library
Abstract By reacting Cs with Cs2O and elemental mercury the new double salt Cs18Hg8O6
could be obtained. Its crystal structure (cubic, space group I23 with a= 13.3920 (10) Å, Z= 2 …
could be obtained. Its crystal structure (cubic, space group I23 with a= 13.3920 (10) Å, Z= 2 …
ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions
We, at the ab initio level, simulated the rearrangement magnitudes of the adjacent
neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They …
neighboring ions, surrounding the (100) surface F-center in ABO3 perovskite matrixes. They …