Density of valence states of CuCl, CuBr, CuI, and AgI

Goldmann, A.; Tejeda, J.; Shevchik, N. J.; Cardona, M.

doi:10.1103/physrevb.10.4388

Cited by 209 publications

(56 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…On the other hand, our effective atomic charges (1) , which include the existence of the bond charge, agree with atomic charges deduced from chemical shifts in Cu and Ag halides (references (8). (11)).…”

Section: M I Msupporting

confidence: 58%

Bond Charge Model for the Chemical Shift of the Photoemission in Semiconductors

Hübner

Schäfer

1976

Physica Status Solidi (b)

View full text Add to dashboard Cite

Section: M I Msupporting

confidence: 58%

Bond Charge Model for the Chemical Shift of the Photoemission in Semiconductors

Hübner

Schäfer

1976

Physica Status Solidi (b)

View full text Add to dashboard Cite

“…In the chemical stability aspect it is not clear, however, how the strong 5p(I)-3d(Cu) hybridization [12][13][14] is balanced with the other actual chemical interactions in the material. Our analysis showed that the existing ionic-covalent picture of chemical bonding treated in terms of nearest-neighbor bonds appears to be strongly inconsistent 3 with the (many-body) description of material properties.…”

Section: Introductionmentioning

confidence: 99%

“…[61] and X-ray photoelectron spectroscopic (XPS) [14] studies. The last step is to explain why the application of the self-consistent GW method is needed to obtain an accurate evaluation of the electron structure of γ-CuI.…”

mentioning

confidence: 99%

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

Pishtshev

Karazhanov

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Based on the combination of computational DFT and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a step-wise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI origin from the combination of two separated bonding patterns --strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores caused by the 3d 10 closed-shell electron configurations.The other our finding is that the self-consistency of the GW calculations is crucial for correct determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

show abstract

“…It is not easy to relate these peaks with the energy of some characteristic points in the k-space. I n another approach for valence band calculations, Cardona studied the photoemission curves of the three halides for different photon energies in the 16.8 to 48.4 eV range [14]. The curves obtained for the three halides are very similar.…”

Section: Band Structure Of Cuprous Halidesmentioning

confidence: 94%

Optical properties of cuprous halides in the 4 to 30 eV range

Lewonczuk

Gross

Khan

et al. 1977

Physica Status Solidi (b)

View full text Add to dashboard Cite

The reflection spectra of CuCI, CuBr, and CuI monocrystals are measured in the 4 to 50 eV range, mainly with synchrotron radiation of ACO in Orsay. The band structure of CuCl and CuBr are calculated. The highest valence band is predominantly d-like, as already stated, the second band is p-like. Information about the band structure is also obtained by recent photoemission measurements which permit an evaluation of the densities of valence states. A disagreement appears when the results of the two methods are compared, in particular for the shape of the second valence band. The experimental features are discussed taking into account theoretical and photoemission results.Les spectres de reflexion de monocristaux de CuCl, CuBr et CuI ont kt6 mesurks entre 4 et 30 eV principalement avec le rayonnement synchrotron de l'anneau de stockage d'Orsay. La structure de bande de CuCl et CuBr a Btk calcn1i.e. La premiere bande de valence est de caractere essentiellement d, la deuxieme de caractere p. Rkremment, des informations concernant la structure des bandes ont aussi 6tk obtenues par des mesnres en photokmission qui permettent d'evaluer les densites d'ktats de valence. La comparaison des resultats des deux methodes fait apparaitre un d6s-accord concernant le profil de la deuxieme bande de valence. Les caracteristiques essentielles des spectres de reflexion sont discutkes en tenant compte des travaux theoriques et des spectres de photo6mission.

show abstract

Density of valence states of CuCl, CuBr, CuI, and AgI

Cited by 209 publications

References 38 publications

Bond Charge Model for the Chemical Shift of the Photoemission in Semiconductors

Bond Charge Model for the Chemical Shift of the Photoemission in Semiconductors

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

Optical properties of cuprous halides in the 4 to 30 eV range

Contact Info

Product

Resources

About