First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

Güler, E.; Uğur, Ş.; Güler, M.; Uğur, G.

doi:10.1007/s12034-020-02288-z

Cited by 42 publications

(6 citation statements)

References 33 publications

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“…These elastic constants can be derived from the stiffness parameters

{C}_{\textit{ij}}

are represented by elastic tensor and among these, only three stiffness parameters, viz., C 11 , C 12 , C 44 are enough to describe for the cubic system. [ 8,9 ] Elastic constants in term of stiffness coefficient C 11 , C 12 , C 44 are found 14.7601, 12.1128, 8.4970 for the CsCl‐type and 19.6004, 6.6809, −0.7986 for the NaCl‐type respectively in GPa unit (see Table 1). Elastic properties calculated from these stiffness constants are tabulated in Table 2 .…”

Section: Resultsmentioning

confidence: 99%

“…These elastic constants can be derived from the stiffness parameters C ij are represented by elastic tensor and among these, only three stiffness parameters, viz., C 11 , C 12 , C 44 are enough to describe for the cubic system. [8,9] 1). Elastic properties calculated from these stiffness constants are tabulated in Table 2.…”

Section: Preliminary Outcome Of Density Functional Theory and Stiffne...mentioning

confidence: 99%

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Mechanical Perspective of CsSe Half‐Metallic Ferromagnet from DFT

Tayade,

Tirpude

2023

Advcd Theory and Sims

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CsSe is reported as a half‐metallic ferromagnet compound which is optimized using the first principle calculation, but it is yet to prepared experimentally. CsCl‐type and NaCl‐type structures are preferred in literature to form from their electronic structures. Whether these two structures physically withstand or not is still unclear. Their mechanical properties can give a clear picture. The present study works in this direction and uncovers the mechanical perspective using DFT (Density Functional Theory) framework. The elastic stiffness tensor is obtained first, evaluated the mechanical parameters and then revealed how the mechanical formation is possible. Overall study elucidates to the evidence of why the CsSe compound occurs in CsCl‐type and how it has withstood at a room temperature using the elastic and mechanical properties through DFT. The stability of CsCl‐type has been confirmed from the phonon dispersion by DFPT (Density Functional Perturbation Theory) in this paper. The study also conducted the examination of the CsCl‐type's spintronic nature.

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“…These elastic constants can be derived from the stiffness parameters

{C}_{\textit{ij}}

Section: Resultsmentioning

confidence: 99%

Section: Preliminary Outcome Of Density Functional Theory and Stiffne...mentioning

confidence: 99%

Mechanical Perspective of CsSe Half‐Metallic Ferromagnet from DFT

Tayade,

Tirpude

2023

Advcd Theory and Sims

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“…Monkhorst-Pack方法 [27] 构成, 而SVO是由V和SrO 3 交替叠加构成, 因此 [28] 和 Å ( Å) [29] 的计算结果非常接近. 鉴于使用GGA+U方法计算获得的带隙比使用GGA更准确 [28] , 本文采用GGA + U计算块体STO和SVO的电子结构. 结果显示, 块体STO 是非磁绝缘体, 块体SVO为铁磁半金属, 与Pardo 和Pickett [6] 的计算结果一致.…”

Section: 的顶点对它们的结构进行优化时采用中心的unclassified

Spacer-layer-tunable ferromagnetic half-metal-ferromagnetic insulator transition in SrVO3/SrTiO3 superlattice

Fang¹,

Qin²,

Sui³

et al. 2022

Acta Phys. Sin.

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In this work, the first-principle calculations based on density functional theory (DFT) are employed to investigate the electronic and magnetic properties of SrVO3/SrTiO3(111) superlattices. Studies show that the transition from ferromagnetic half-metal to ferromagnetic insulator can be achieved by adjusting the thickness of the spacer-layer SrTiO3. The interlayer coupling between the SrVO3 sublayers could occur across two unit-cell (uc) distance of SrTiO3, and the superlattice is ferromagnetic half-metal. When the SrTiO3 sublayers are 3uc, a small band gap (about 0.28 eV) appears in the superlattice. When the SrTiO3sublayersare more than 3uc, the superlattice has a large band gap and exhibits ferromagnetic insulating state. Further studies show that the Ti-V mixed defects play an important role in the transition of metal-insulator. Compared with the ideal interface, the Ti-V mixed interface can inhibit the interlayer coupling and induce the transition of ferromagnetic half-metal to ferromagnetic insulator. These results provide a theoretical basis for the transition of ferromagnetic half-metal to ferromagnetic insulator by adjusting the number of SrTiO3 layers in SrVO3/SrTiO3(111) superlattices.

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“…37 For the large bandgap of diamond, the doping of atoms such as B and N can effectively regulate its bandgap and electrical properties. 38,39 Moreover, the supply of diamonds, especially high-quality diamonds, is extremely rare in nature; therefore people have begun to synthesize diamonds artificially for decades. 40−42 Unfortunately, due to the requirements of high temperature and high pressure in thermodynamics, the synthesis of metastable carbon structure diamond from a conventional carbon structure is a great challenge.…”

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confidence: 99%

“…And a content as low as 0.2 wt % of boron is sufficient to form a layer of B 2 O 3 in the oxidized region to effectively prevent the oxidation . For the large bandgap of diamond, the doping of atoms such as B and N can effectively regulate its bandgap and electrical properties. , Moreover, the supply of diamonds, especially high-quality diamonds, is extremely rare in nature; therefore people have begun to synthesize diamonds artificially for decades. − Unfortunately, due to the requirements of high temperature and high pressure in thermodynamics, the synthesis of metastable carbon structure diamond from a conventional carbon structure is a great challenge. , The search for new diamond-like superhard materials with novel properties as well as feasible synthesizability in the range of elements such as B, C, and N is still urgently called for.…”

mentioning

confidence: 99%

Green Diamond: A Superhard Boron Carbonitride with Bandgap in Green-Light Region and Anisotropic High Carrier Mobilities

Lin

Jiang

Zhang

et al. 2023

J. Phys. Chem. Lett.

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The development of new multifunctional superhard materials beyond diamond is a great challenge for materials science and industry application. A new diamond-like boron carbonitride material (BC6N) formed by covalently alternated stacking of two-dimensional BC3 and C3N monolayers is systemically investigated through first-principles method. The electronic structure calculations show that the new structure is a direct bandgap semiconductor with a bandgap of 2.404 eV (HSE06). It exhibits anisotropic high carrier mobility (μ Lh = 1.88 × 104 cm2 V–1 s–1), varied absorbance in visible light and different regions of UV light, and theoretical Vickers hardness of 81.34 GPa, close to that of diamond. Furthermore, it is easily synthesizable due to its exothermic nature when reacted from the interlayer fusion of the BC3 and C3N monolayers in a bottom-up synthesis strategy. In addition, the properties of 3D-BC6N-I can be tuned by applying strain, changing stacking patterns, and 2D-nanolization. The excellent mechanical, electronic, and optical properties and good synthesizability suggest that the new structure (named as “green diamond”) may find broad applications as a superhard and high-temperature material as well as a semiconductor and optical devices beyond diamond.

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First principles study of structural, elastic, mechanical and electronic properties of nitrogen-doped cubic diamond

Cited by 42 publications

References 33 publications

Mechanical Perspective of CsSe Half‐Metallic Ferromagnet from DFT

Mechanical Perspective of CsSe Half‐Metallic Ferromagnet from DFT

Spacer-layer-tunable ferromagnetic half-metal-ferromagnetic insulator transition in SrVO<sub>3</sub>/SrTiO<sub>3</sub> superlattice

Green Diamond: A Superhard Boron Carbonitride with Bandgap in Green-Light Region and Anisotropic High Carrier Mobilities

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