Band structure of transition metal compounds

Calais, Jean‐Louis

doi:10.1080/00018737700101473

Cited by 162 publications

(35 citation statements)

References 98 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Correspondence to: Dien Li, Tel: (519)661-3122, Fax: (519)661-3022 by Wilson and Yoffe (1969) and Calais (1977). In these compounds, there are two different coordinations for metal atoms, either trigonal prismatic (e.g.…”

Section: Introductionmentioning

confidence: 98%

Polarized X-ray absorption spectra and electronic structure of molybdenite (2H-MoS2)

Bancroft

Kasrai

et al. 1995

Phys Chem Minerals

View full text Add to dashboard Cite

Abstract. Polarized S K-and L-edge, Mo L 3-and L2-edge x-ray absorption near-edge structure (XANES) of natural molybdenite (2H-MoS2) have been measured with synchrotron radiation. These results are qualitatively interpreted using the energy band model of molybdenite and provide important information on the unoccupied states of molybdenite. The valence band (VB) maximum of molybdenite is characterized by fully occupied Mo 4dz2, and the conduction band (CB) minimum of molybdenite is characterized by unoccupied Mo 4d states. The unoccupied Mo 4 d band is split into two sub-bands, designated as tzg/t+g and eg/e + sets. Although the relative energy of these two sets are difficult to be evaluated, probably the former has the lower energy than the latter, both two sets have the combination wave functions of the other unoccupied Mo 4d components, rather than the simple 4dx2_y2 and 4dxy states. The unoccupied Mo 4d sub-bands contain significant DOS of both S 3p-and 3 s-like states, indicating strong hybridization with S 3 s and 3 p states. In the lower energy sub-band, the DOS of the S Pz-and px.y-like states are very similar. However, in the higher energy sub-band, the DOS of the S 3px, y-like state is lower than that of the S 3pz state. Polarized S K-edge XANES also reveal the features of antibonding S Pz-and px, y-like states in molybdenite. The feature assigned to the S 3pz-like states is stronger and sharper, and shifts to lower energy by about 2 eV relative to that for the S 3 px, y-like states.

show abstract

Section: Introductionmentioning

confidence: 98%

Polarized X-ray absorption spectra and electronic structure of molybdenite (2H-MoS2)

Bancroft

Kasrai

et al. 1995

Phys Chem Minerals

View full text Add to dashboard Cite

show abstract

“…The electronic structure calculations of 3d, 4d-metal impurities in cubic carbides and nitrides allowed [88, This model allows one to estimate the applicability of the phenomenological rigid band approach [5]. The latter claims that the shape of DOS for carbides (nitrides) coincides with the one of their ternary alloys, and explains the concentration-dependent changes in the alloy properties by changes in the position of the Fermi energy, which, in turn, is determined by the VEC of the system.…”

Section: Isolated D-metal Impurities In Carbides and Nitridesmentioning

confidence: 99%

The Influence of Inculcational and Substitutional Impurities on the Electronic Properties of Transition Metal Refractory Carbides and Nitrides and Their Solid Solutions

Ivanovskiĭ

Швейкин

1994

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…The catalytic properties have motivated extensive studies on electronic [8][9][10][11] and structural properties in TMC bulk and surfaces [12][13][14][15][16][17][18] in order to understand from a microscopic point of view, which factors are responsible for the enhancement of the catalytic properties and the role played by the addition of carbon atoms to transition metals. NaCl-type structure compounds from the fourth and fifth group TMC have been the subject of extensive investigations on the electronic structure, and some similarities were found for this class of compounds such as the overlap between valence and conduction bands [9,10] and a strong hybridization of the non-metal p orbitals and the metal d orbitals [10,11,18].…”

Section: Introductionmentioning

confidence: 99%

“…NaCl-type structure compounds from the fourth and fifth group TMC have been the subject of extensive investigations on the electronic structure, and some similarities were found for this class of compounds such as the overlap between valence and conduction bands [9,10] and a strong hybridization of the non-metal p orbitals and the metal d orbitals [10,11,18]. It was also observed that compounds having two different crystal structures with the same metal, exhibit a sharp difference in the band structure [12].…”

Section: Introductionmentioning

confidence: 99%

Electronic Properties and Chemical Bonding of Orthorhombic Chromium Carbide

Posada-Amarillas

Galvn

Castilln

et al. 2002

phys. stat. sol. (b)

View full text Add to dashboard Cite

Subject classification: 71.20.Lp; S1.61The electronic properties of an orthorhombic phase of chromium carbide are calculated by the extended Hü ckel tight-binding method. We found in this phase similar trends in band structure and total and p-d orbital projected DOS with respect to other crystalline phases calculated previously. The bonding nature is analyzed in terms of the crystal orbital overlap population (COOP). The results show a high degree of metal-non-metal hybridized states contributing to the metallic nature of bonding.

show abstract

Band structure of transition metal compounds

Cited by 162 publications

References 98 publications

Polarized X-ray absorption spectra and electronic structure of molybdenite (2H-MoS2)

Polarized X-ray absorption spectra and electronic structure of molybdenite (2H-MoS2)

The Influence of Inculcational and Substitutional Impurities on the Electronic Properties of Transition Metal Refractory Carbides and Nitrides and Their Solid Solutions

Electronic Properties and Chemical Bonding of Orthorhombic Chromium Carbide

Contact Info

Product

Resources

About