Electronic and structural properties of β-Be3N2

Mokhtari, A.; Akbarzadeh, Hadi

doi:10.1016/s0921-4526(02)01416-3

Cited by 61 publications

(19 citation statements)

References 20 publications

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“…The corresponding equilibrium lattice constants, bulk modulus and its pressure derivative are given in Table 1. Considering the general trend that GGA are usually overestimates of the lattice parameters, while LDA is expected to underestimate them [24], our GGA results of BeX compounds are in good agreement with the experimental and other calculated values. Regarding the values of the alloys, we observe a deviation of the lattice constants from Vegard's law [25].…”

Section: Structural Propertiessupporting

confidence: 87%

First‐principles calculations on the origins of the gap bowing in BeS_xSe_1–x, BeS_xTe_1–x and BeSe_xTe_1–x alloys

Hassan

2005

Physica Status Solidi (b)

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PACS 61.66. Dk, 71.15.Mb, 71.15.Nc, 71.22.+i First-principles calculations have been used to investigate the electronic structure and disorder effects in beryllium chalcogenides alloys (BeS x Se 1-x , BeS x Te 1-x and BeSe x Te 1-x ) using the full potential-linearized augmented-plane wave method (FP-LAPW) within density-functional theory. We used the local-density approximation within the generalized gradient correction as well as the Engel -Vosko GGA formalism to calculate the electronic structure at equilibrium volume. The ground-state properties are determined for the bulk materials (BeS, BeSe, and BeTe) as well as for the average concentration (x = 0.5) of the alloys. Using the approach of Zunger and coworkers, the microscopic origins of compositional disorder have been detailed and explained. The disorder parameter (gap bowing) is found to be mainly caused by the chemical charge-transfer effect, while the volume deformation and the structural relaxation contribute to the gap bowing parameter at smaller magnitude. This should be expected since there is a weak lattice mismatch between the binary compounds and a considerable electronegativity difference between Be and X (X = S, Se, Te) atoms.

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Section: Structural Propertiessupporting

confidence: 87%

First‐principles calculations on the origins of the gap bowing in BeS_xSe_1–x, BeS_xTe_1–x and BeSe_xTe_1–x alloys

Hassan

2005

Physica Status Solidi (b)

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“…ing the general trend that the GGA usually overestimates the lattice parameters while LDA is expected to underestimates them [10], It is clear that our results are in reasonable agreement with experimental values and theoretical results. Usually, in the treatment of alloys, it is assumed that the atoms are located at the ideal lattice sites and the lattice constant varies linearly with composition x according to the so-called Vegard's law [30].…”

Section: Methodssupporting

confidence: 89%

First Principles Study of Structural and Electronic Properties of OxS1-xZn Ternary Alloy

Ameri¹,

Eddine²,

Sebane³

et al. 2013

MSA

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We perform self-consistent ab-initio calculations to study the structural and electronic properties of zinc blende ZnS, ZnO and their alloy. The full-potential muffin-tin orbitals (FP-LMTO) method was employed within density functional theory (DFT) based on local density Approximation (LDA), and generalized gradient approximation (GGA). We analyze composition effect on lattice constants, bulk modulus, band gap and effective mass of the electron. Using the approach of Zunger and coworkers, the microscopic origins of band gap bowing have been detailed and explained. Discussions will be given in comparison with results obtained with other available theoretical and experimental results.

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“…This order is partly reversed with regard to density, as β-Be 3 N 2 exhibits the lowest density (ρ = 2.67 g cm -3 , matching the experimental density of 2.70 g cm -3 [8]), with α-Be 3 N 2 being 1.5% and γ-Be 3 N 2 6.74% denser (α-Be 3 N 2 : calculated density: 2.71 g cm -3 , experimental density: 2.71 g cm -3 [21]; γ-Be 3 N 2 : calculated density: 2.85 g cm -3 ). Calculations of properties of α-Be 3 N 2 and β-Be 3 N 2 can be found in the literature [25][26][27][28][29][30] been carried out as yet. The complete computed crystallographic data of all Be 3 N 2 polymorphs (as well as those for all further on presented crystal structures) together with the available experimental and computational data can be found in the Supporting Information (online at: www.pss-b.com).…”

Section: Be 3 Nmentioning

confidence: 99%

Group II element nitrides M₃N₂ under pressure: a comparative density functional study

Römer

Dörfler

Kroll

et al. 2009

Physica Status Solidi (b)

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The high‐pressure behavior of group II element nitrides M3N2 (M=Be, Mg, Sr, and Ba) was studied up to 100 GPa and beyond. Evaluating a manifold of hypothetical polymorphs of composition A3X2 leads to proposing a new high‐pressure polymorph of Be3N2 with an anti‐A‐sesquioxide structure appearing at 82 GPa. Two high‐pressure phases were found for Mg3N2: first an anti‐B‐sesquioxide‐type structure should appear at 21 GPa followed by an anti‐A‐sesquioxide‐type structure at 65 GPa. While structure and true nature of Sr3N2 and Ba3N2 are not yet experimentally determined, we identified an anti‐bixbyite structure to be the ground state structure of Sr3N2 and a distortion variant of the anti‐A‐sesquioxide‐type structure as lowest energy modification for Ba3N2. For Sr3N2 the sequence of high‐pressure phases are (1) an anti‐Rh2O3‐II structure appearing at 3 GPa, (2) an anti‐B‐sesquioxide structure becoming most stable at 12 GPa and (3) a hexagonal P 63/mmc structure favored at 26 GPa. The development of the c /a ‐ratio of anti‐A‐sesquioxide Ba3N2 under pressure was examined, revealing a gradual reduction under pressure. Three high‐pressure polymorphs are then further proposed for Ba3N2: (1) an anti‐Rh2O3‐II structure at 2 GPa, (2) an anti‐CaIrO3 structure at 32 GPa and (3) a hexagonal P 63/mmc structure at 52 GPa. The results for all group II element nitrides M3N2 were compared. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Electronic and structural properties of β-Be3N2

Cited by 61 publications

References 20 publications

First‐principles calculations on the origins of the gap bowing in BeS_xSe_1–x, BeS_xTe_1–x and BeSe_xTe_1–x alloys

First‐principles calculations on the origins of the gap bowing in BeS_xSe_1–x, BeS_xTe_1–x and BeSe_xTe_1–x alloys

First Principles Study of Structural and Electronic Properties of O<sub>x</sub>S<sub>1</sub><sub>-</sub><sub>x</sub>Zn Ternary Alloy

Group II element nitrides M₃N₂ under pressure: a comparative density functional study

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Electronic and structural properties of β-Be3N2

Cited by 61 publications

References 20 publications

First‐principles calculations on the origins of the gap bowing in BeSxSe1–x, BeSxTe1–x and BeSexTe1–x alloys

First‐principles calculations on the origins of the gap bowing in BeSxSe1–x, BeSxTe1–x and BeSexTe1–x alloys

First Principles Study of Structural and Electronic Properties of O&lt;sub&gt;x&lt;/sub&gt;S&lt;sub&gt;1&lt;/sub&gt;&lt;sub&gt;-&lt;/sub&gt;&lt;sub&gt;x&lt;/sub&gt;Zn Ternary Alloy

Group II element nitrides M3N2 under pressure: a comparative density functional study

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First‐principles calculations on the origins of the gap bowing in BeS_xSe_1–x, BeS_xTe_1–x and BeSe_xTe_1–x alloys

First‐principles calculations on the origins of the gap bowing in BeS_xSe_1–x, BeS_xTe_1–x and BeSe_xTe_1–x alloys

First Principles Study of Structural and Electronic Properties of O<sub>x</sub>S<sub>1</sub><sub>-</sub><sub>x</sub>Zn Ternary Alloy

Group II element nitrides M₃N₂ under pressure: a comparative density functional study