van der Waals forces stabilize low-energy polymorphism in 
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: Implications for the crystallization anomaly

Ferlat, G.; Hellgren, Maria; Coudert, François‐Xavier; Hay, Henri; Mauri, Francesco; Casula, Michele

doi:10.1103/physrevmaterials.3.063603

Cited by 12 publications

(6 citation statements)

References 70 publications

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“…In the AB′ and AC′ stackings, the B′ and C′ layers are generated via a translation of layer A′ by (1/3, 2/3) and (2/3, 1/3), respectively. 18MR‐B 2 O 3 AB′ is exactly the previously predicted B 2 O 3 polymorph [24] …”

Section: Resultssupporting

confidence: 85%

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Min

Yang

et al. 2021

Angewandte Chemie

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Deep‐ultraviolet nonlinear optical (DUV NLO) materials are attracting increasing attention because of their structural diversity and complexity. Using the two‐dimensional (2D) crystal structure prediction method combined with the first‐principles calculations, here we propose layered 18‐membered‐ring (18MR) boron oxide B2O3 polymorphs as high‐performance NLO materials. 18MR‐B2O3 with the AA and AB stackings are potential DUV NLO materials. The superior performing 18MR‐B2O3AB has an unprecedentedly high second harmonic generation coefficient of 1.63 pm V−1, the largest among the DUV NLO materials, three times larger than that of the advanced DUV NLO material KBe2BO3F2 and comparable to that of β‐BaB2O4. Its unusually large birefringence of 0.196 at 400 nm guarantees the phase‐matching wavelength λPM to reach this material's extreme absorption edge of ≈154 nm.

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Section: Resultssupporting

confidence: 85%

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Min

Yang

et al. 2021

Angewandte Chemie

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“…we found ρ 0 =0.0263 Å −3 for -4.0 GPa, and 0.048 Å −3 for 6.0 GPa. At the experimental system density, the calculated pressure was found to be -2.0 GPa at 300 K. Such negative values are known to result from the incorporation of dispersion forces 31,32 which improve the structure and chemical bond lengths with respect to experiments in Tellurides but induce a slightly tensile character. We used density functional theory with a Grimme correction (DFT-D2 33 ) in combination with plane wave basis sets.…”

Section: A Molecular Dynamicsmentioning

confidence: 93%

Alteration of structural, electronic, and vibrational properties of amorphous GeTe by selenium substitution: An experimentally constrained density functional study

et al. 2021

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The structural, vibrational and electronic properties of several compositions of amorphous Ge-Se-Te are studied from a combination of X-ray diffraction and density functional-based molecular dynamics. Different structural properties are considered such as structure factors, pair distribution functions, angular distributions, coordination numbers and neighbor distributions. We compare results with experimental findings and a satisfying agreement is found for the structure functions in real and reciprocal spaces. The short range order is found to be more complex than in related binaries that result in mixed geometries ( 65-75 % tetrahedral, and remaining defect octahedral) for a dominant four-fold Ge (80 %). The chalcogen atoms are dominantly 2-fold, the former having furthermore an important fraction of 3-fold coordinated atoms (30-40 %). The obtained model structures indicate that Ge-Ge, Ge-Se, and Ge-Te bonds dominate with small fractions of Te-Te bonds remaining from the base system GeTe. The investigation of electronic properties indicates that the addition of Se atoms will lead to Te-related bands that are much more localized so that Ge-Te-Se can be regarded as having an increased covalent character with respect to GeTe.

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“…Figure 1(b) shows the B O 2 3 sheet with planar BO 3 units that we use as second reference to define E mix . It was recently shown that the inclusion of dispersion interaction corrections to DFT calculations of planar B O 2 3 leads to energy corrections of 20-30 meV/atom [24]. To the energy scale of figure 2 this would be a correction of less than 5%.…”

Section: Resultsmentioning

confidence: 97%

“…In the literature a variety of 2D boron-oxygen structures were studied. Two-dimensional variants of B O 2 3 were proposed by Ferlat et al [12,24], with building blocks formed by planar BO 3 units (see [20] and multiple hypothetical structural models for monolayers were previously considerd [26,27]. One possible B O 2 monolayer model is shown in figure 1(c).…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic stability of borophene, B₂O₃ and other B_1−xO_x sheets

Arnold¹,

Seifert²,

Kunstmann³

2020

J. Phys. Commun.

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The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the oxidation behaviour of borophene. Here we use first principles calculations to study the phase diagram of free-standing, two-dimensional B 1−x O x for compositions ranging from x=0 to x=0.6, which correspond to borophene and B O 2 3 sheets, respectively. Our results indicate that no stable compounds except borophene and B O 2 3 sheets exist. Intermediate compositions are heterogeneous mixtures of borophene and B O 2 3 . Other hypothetical crystals such as B O 2 are unfavorable and some of them underwent spontaneous disproportionation into borophene and B O 2 3. It is also shown that oxidizing borophene inside the flakes is thermodynamically unfavorable over forming B O 2 3 at the edges. All findings can be rationalized by oxygen's preference of two-fold coordination which is incompatible with higher in-plane coordination numbers preferred by boron. These results agree well with recent experiments and pave the way to better understand the process of oxidation of borophene and other two-dimensional materials. OPEN ACCESS RECEIVED

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van der Waals forces stabilize low-energy polymorphism in B2O3 : Implications for the crystallization anomaly

Cited by 12 publications

References 70 publications

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Alteration of structural, electronic, and vibrational properties of amorphous GeTe by selenium substitution: An experimentally constrained density functional study

Thermodynamic stability of borophene, B₂O₃ and other B_1−xO_x sheets

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van der Waals forces stabilize low-energy polymorphism in B2O3 : Implications for the crystallization anomaly

Cited by 12 publications

References 70 publications

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Prediction of Novel van der Waals Boron Oxides with Superior Deep‐Ultraviolet Nonlinear Optical Performance

Alteration of structural, electronic, and vibrational properties of amorphous GeTe by selenium substitution: An experimentally constrained density functional study

Thermodynamic stability of borophene, B2O3 and other B1−xOx sheets

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Product

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Thermodynamic stability of borophene, B₂O₃ and other B_1−xO_x sheets