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Reyes-Serrato, Armando; Galván, D. H.; Garzón, Ignacio L.

doi:10.1103/physrevb.52.6293

Cited by 46 publications

(12 citation statements)

References 22 publications

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“…13 and 14. The calculated bulk modulus was consistent with the results from experiment and from the other first-principles method, 13,14 as shown in Table III. We analyzed the bond length and bond angles of the most stable atomic configuration. The local atomic arrangement inside the unit cell exhibited three types of Si-N bonds, namely, bond types 1, 2, and 3, as shown in Fig.…”

Section: Stability Of the ␤-Si 3 N 4 Structuresupporting

confidence: 90%

“…Only recently, the inner coordinates have been calculated using interatomic potentials based on the first-principles calculations. 12 Other first-principles calculations exist, but they determine only the lattice constants of ␤-Si 3 N 4 , without relaxation of the inner coordinates, by the pseudopotential-localized orbital method, 13 the ab initio Hartree-Fock method, 14 and the orthogonalized linear combination of atomic orbitals (OLCAO) method. 12,15 Additionally, the electronic structure has been studied using the pseudopotentiallocalized orbital method 13 and a non-self-consistent or self-consistent OLCAO method.…”

Section: Introductionmentioning

confidence: 99%

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Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride

Belkada

Shibayanagi

Naka

et al. 2000

Journal of the American Ceramic Society

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The atomic and electronic structure of the ␤-silicon nitride (␤-Si 3 N 4 ) crystal have been determined using the ab initio pseudopotential method based on the density functional theory. We have obtained the stable lattice parameters and the stable positions of 14 atoms in the unit cell for the structure P6 3 /m for the first time. The electronic structure and the charge distribution indicate that the Si-N bond has both ionic and covalent characters. The band structure is in good agreement with the other first-principles results and consistent with the experiments.

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Section: Stability Of the ␤-Si 3 N 4 Structuresupporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride

Belkada

Shibayanagi

Naka

et al. 2000

Journal of the American Ceramic Society

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“…Most of the charge is centred at the nitrogen atoms and bonding is mainly covalent with some degree of ionic character. This difference in the nitrogen atoms has been previously reported 27 and is to be expected due to the different C-N bond lengths. Figure 2(a) shows the band structure for this phase.…”

Section: Resultsmentioning

confidence: 67%

ELECTRONIC STRUCTURE OF SIX PHASES OF C₃N₄: A THEORETICAL APPROACH

Molina

Sansores

1999

Mod. Phys. Lett. B

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A systematic study of the structural properties and electronic structure of six phases of C 3 N 4 is presented. The phases under study are the β, α, cubic, pseudocubic and two graphitic with different space group. The structural analysis shows that only in β and graphitic phases the N atoms behave in a pure sp 2 configuration. In the other phases, α, cubic and pseudocubic, the N with its 3 C neighbors form a pyramid. The band structure for each of the six phases is presented indicating with β, α and cubic phases have an indirect gap while the pseudocubic and the two graphitic phases have a direct gap. Also charge density contours are presented and analyzed.

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“…Several ab initio calculations have supported Cohen's conjecture, predicting C 3 N 4 to be (meta)stable in equivalent structures as known for a-and b-Si 3 N 4 , and also in a zincblendelike structure with C vacancies. In all three cases the bulk modulus is comparable to that of diamond [2][3][4][5][6][7][8][9]. Experimentalists have, however, conspicuously failed to synthesize any of these structures [10].…”

Section: Paracyanogenlike Structures In High-density Amorphous Carbonmentioning

confidence: 96%

Paracyanogenlike Structures in High-Density Amorphous Carbon Nitride

1997

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An ab initio based tight-binding molecular-dynamics method is used to generate 60 amorphous carbon nitride structures, a-CN, with various stoichiometries and densities, providing the first atomic level insight into the chemical bonding properties of these materials. Focusing on high densities, we observe clear trends counteracting the formation of a low-compressibility phase: (i) N incorporation strongly catalyzes C undercoordination, which in turn (ii) causes the nitrogens to develop paracyanogenlike (CN double and triple) bonding, and (iii) the most favorable densities for a-CN occur much lower than the desired hard crystalline ones. [S0031-9007(97)03007-X]

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Ab initioHartree-Fock study of structural and electronic properties of β-Si3N4

Cited by 46 publications

References 22 publications

Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride

Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride

ELECTRONIC STRUCTURE OF SIX PHASES OF C₃N₄: A THEORETICAL APPROACH

Paracyanogenlike Structures in High-Density Amorphous Carbon Nitride

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Ab initioHartree-Fock study of structural and electronic properties of β-Si3N4

Cited by 46 publications

References 22 publications

Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride

Ab Initio Calculations of the Atomic and Electronic Structure of β‐Silicon Nitride

ELECTRONIC STRUCTURE OF SIX PHASES OF C3N4: A THEORETICAL APPROACH

Paracyanogenlike Structures in High-Density Amorphous Carbon Nitride

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ELECTRONIC STRUCTURE OF SIX PHASES OF C₃N₄: A THEORETICAL APPROACH