The electronic and geometric structures of the ground and low-lying excited states of TiN, VN, and CrN have been studied by ab initio MCSCF and multireference configuration interaction (CI) techniques. The ground states have the symmetries 2Σ+, 3Δ, and 4Σ-, respectively, and are character...
Multilayered TiN(111)/VN(111) coatings find many technological applications where the behaviors of their inside interfaces are known or suspected to influence functionalities in such an engineering surface system. Here, we demonstrate, by first-principles calculations on energetics and electronic structure...
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The electronic configuration of the electronic ground and low-lying doublet excited states of neutral metal dihalides BrMCl (M = Cu, Ag, Au) has been inves... M Atsumi,R Lindh,L González,... - 《Physical Chemistry Chemical Physics Pccp》 被引量: 3发表: 2013年 Electronic Structure Analys...
Electronic Structure of the Transition Metal Nitrides TiN, VN, and CrN The electronic and geometric structures of the ground and low-lying excited states of TiN, VN, and CrN have been studied by ab initio MCSCF and multirefere... Harrison,F James - 《Journal of Physical Chemistry》 被引量...
(a, left). It contains two carbon atoms each of radiusR= 0.71 Å enclosing a muffin tin potentialV0= 0 (gray) embedded in a region of high confining potentialV1= 22.95 eV (blue)21. The same unit cell parameters are used for the 2D metal whereV0andV1are both set to zero ...
The hard-magnet properties such as anisotropy field and Curie temperature of NdFe11Ti improve considerably upon nitrogenation. Self-consistent spin-polarized electronic-structure calculations using the linear muffin-tin orbitals method are carried out to derive the magnetic properties of this system. The...
Light is made more expressive by a simple configuration of an illumination device. An illumination device () includes: a projection section on which beams of light which beams are emitted from a first LED (A) and a second LED (B), respec... T Arai 被引量: 0发表: 2017年 Illumination ...
The geometric configuration of type I is found to be the most stable state for both of these alloys as delineated in Fig. 2 through three different types. The structure is optimized in three phases, i.e., spin-polarized (Ferromagnetic FM), non-spin-polarized (non-magnetic NM) and anti-...
The work function of O− terminated Ti3C2 MXenes, which could be low up to 4.6 eV, by producing a better electrical interaction with equally tin monoxide (SnO) and zinc oxide (ZnO) semiconductors, has been reported in another study by showing negligible band offsets [...