... Nickel oxide is one of the most investigated transition metal oxides, whose **electronic** **structure** has been controver- sial for years. Not only has the nature of the band gap been a matter of discussion, but ...

5

... the **electronic** ground-state calculations that allow to ﬁnd the total energy, charge density and **electronic** **structure** of systems made of electrons and nuclei, molecules and solids, within density ...

175

... an **electronic** Hamiltonian provides the complete information about these stationary structures and thus of the geometry and **electronic** **structure** of the ...

16

... Moreover, carotenoids can be found in nature both in their free form and also in a more stable, esterified form with fatty acids [21]. The high variability in their chemical **structure** and their poor stability ...

18

... its **electronic** **structure**, and advanced methodologies allow nowadays for the precise control of the composition and properties of nanomaterials 55,56 ...

9

... its **electronic** **structure** so far has remained ...the **electronic** **structure** by exposing single SiV defects to a magnetic field where the Zeeman effect lifts the degeneracy of magnetic ...s ...

5

... tals synthesized by the hydrothermal method has been employed. These crystals were structurally characterized by means of X-ray diffraction (XRD), Rietveld refinement, Fourier transform Raman (FT-Raman) and Fourier ...

42

... subject to various relevant phenomena. Particularly, we focus on QDs of different shape, dimensions, and composition to explore their behavior un- der external fields and interactions with the environment. Typical QDs ...

270

... Abstract: A major drawback of state-of-the-art proton exchange membrane fuel cells is the CO poisoning of platinum catalysts. It is known that CO poisoning is reduced if platinum alloys are used, but the underlying ...

5

... Our results suggest a good agreement between the relativistic calculations and the available structural data with an error less than 1% for bond lengths and angles. The **electronic** **structure** show that the ...

5

... Because, so far, these alloys have not been studied, 9 our results on the **electronic** **structure** of the half filled interme- diate band formation in the band gap of the semiconductor are in the nature of a ...

10

... the **structure** that minimizes their corresponding total ...its **electronic** density, instead of using its complete many-body wave function ...the **electronic** **structure** of III-N ...

216

... sis, **electronic** **structure** and photoluminescence (PL) properties of 110 Al 2 (WO 4 ) 3 powders obtained by a two-step synthetic route based 111 on the CP method which was followed the by a calcination ...

10

... nonzero **electronic** spin ground state that potentially makes this defect an alternative candidate for quantum optics and metrology applications beside the well-known nitrogen-vacancy color center in ...the ...

7

... 'JHVSF # 5IF DIBOHF JO FMFDUSPOJD TUSVDUVSF PG PYZHFO BUPN VQPO BETPSQ UJPO PO NFUBM TVSGBDFT 5IF JOUFSBDUJPO XJUI UIF TQ CBOE PG UIF NFUBM CSPBE FOT UIF HBT QIBTF BUPNJD TUBUFT BOE TIJG[r] ...

216

... the periodic supercell technique, by using 2x1x1 unit cell doubled along a direction. This model comprises four Fe atoms with a 3d 6 **electronic** configuration. According to our knowledge such an approach has not ...

15

... the **electronic** states calculated for the system, as follows: (a) represents total density of states; (b), (c), (d), (e) and (f), correspond to partial contributions of La, Ba, Cu, O and Ca atom orbital, ...

5

... All calculations were performed using the software package Amsterdam Density Functional (ADF), within the framework of the relativistic density functional theory (RDFT), where relativistic effects scalar (SR) and ...

74

... The observed directed emission is related to the anisotropy of the **electronic** Bloch states governing the exciton transition dipole moment and forming a bright plane. The strongly directed emission perpendicular to ...

23

... atomic **structure** in the nanoparticle can be obtained using ...the **structure** of the nanoparticle is not changing appreciably, which is in agreement with the PCFs analysis (see ...

12