First-principles simulation: ideas, illustrations and the CASTEP code

Segall, Matthew D.; Lindan, Philip J. D.; Probert, Matt; Pickard, Chris J.; Hasnip, Phil; Clark, S. J.; Payne, Michael

doi:10.1088/0953-8984/14/11/301

Cited by 9,344 publications

(4,904 citation statements)

References 63 publications

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“…The zero-field remnant magnetization, M, was also measured using the same field-cooling procedures as used in both longitudinal and Hall resistivity measurements using the Quantum Design PPMS. Band structure calculations.The bulk spin polarization of (Mn 1-x Ni x ) 65 Ga 35 with x=0.5 were calculated by means of the CASETP code based on a pseudopotential method with a planewave basis set [39] .The exchange and correlation effects were treated using the generalizedgradient approximation (GGA) [40] . For all cases, an energy cut-off of 400eV for the planewave expansion and a Monkhorst-Pack special k-point mesh of 12×12×12 were used for Brillouin zone integrations.…”

Section: Magnetic and Transport Measurementsmentioning

confidence: 99%

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

et al. 2016

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Magnetic skyrmions are topologically protected vortex-like nanometric spin textures that have recently received growingly attention for their potential applications in future highperformance spintronic devices. Such unique mangetic naondomains have been recently discovered in bulk chiral magnetic materials, such as MnSi [1][2][3][4] , FeGe [5,6] , FeCoSi [7] , Cu 2 OSeO 3 [8][9][10] , -Mn-type Co-Zn-Mn [11] , and also GaV 4 S 8[12] a polar magnet. The crystal structure of these materials is cubic and lack of centrosymmetry, leading to the existence of Dzyaloshinskii-Moriya (DM) interactions. Unlike the conventional spin configurations, such as helical or conical, that are usually found in chiral magnets, a magnetic skyrmion has a particle-like swirling-spin configuration characterized by a topological index called the skyrmion number [13,14] . The nontrivial topology of magnetic skyrmions results in a number of

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Section: Magnetic and Transport Measurementsmentioning

confidence: 99%

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

et al. 2016

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“…This creates a smoother approximation to the wavefunction and reduces the number of plane waves required, thereby increasing the computational efficiency. This has been implemented as the CASTEP code [48,49] which can also calculate the shielding as a linear response of the system to B o . A very recent example specifically targeted at using such an approach for materials applications was to calculate the 17 O and 71 Ga NMR interaction parameters from a series of relatively simple oxides and gallates.…”

Section: First Principles Calculations Of Nmr Parametersmentioning

confidence: 99%

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Hanna

Smith

2010

Solid State Nuclear Magnetic Resonance

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A broad overview is given of some key recent developments in solid state NMR techniques that have driven enhanced applications to inorganic materials science. Reference is made to advances in hardware, pulse sequences and associated computational methods (e.g. first principles calculations, spectral simulation), along with their combination to provide more information about solid phases. The resulting methodology has allowed more nuclei to be observed and more structural information to be extracted. Cross referencing between experimental parameters and their calculation from the structure has seen an added dimension to NMR as a characterisation probe of materials. Emphasis is placed on the progress made in the last decade especially from those nuclei that were little studied previously. The general points about technique development and the increased range of nuclei observed are illustrated through a range of specific exemplars from inorganic materials science.

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“…For comparison, binary compounds TiC and TiN were also studied following the same method proposed in the pioneer work of Jhi et al 12 Although calculations on elastic limits of a solid are computationally consuming, particularly when the strained solid has low symmetry, it is possible to study the ideal stressstrain relationships and atomistic deformation modes with the help of state-of-the-art first-principles computation. 13 The present paper is organized as follows. The computational details are described in Sec.…”

Section: Introductionmentioning

confidence: 99%

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2
Liao
¹
,
Wang
²
,
Zhou
³

2006
Phys. Rev. B

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Deformation and failure modes were studied for Ti 2 AlC and Ti 2 AlN by deforming the materials from elasticity to structural instability using the first-principles density functional calculations. We found that the TiC 0.5 / TiN 0.5 slabs remain structurally stable under deformations, whereas the weak Ti-Al bonds accommodate deformation by softening and breaking at large strains. The structural stability of the ternary compound is determined by the strength of Ti-Al bond, which is demonstrated to be less resistive to shear deformation than to tension. The ideal stress-strain relationships of ternary compounds are presented and compared with those of the binary materials, TiC and TiN, respectively. For Ti 2 AlC and Ti 2 AlN, their ideal tensile strengths are comparable to those of the binary counterparts, while the ideal shear strengths yield much smaller values. Based on electronic structure analyses, the low shear deformation resistance is well interpreted by the response of weak Ti-Al bonds to shear deformations. We propose that the low shear strengths of Ti 2 AlC and Ti 2 AlN originate from low slip resistance of Al atomic planes along the basal plane, and furthermore suggest that this is the mechanism for low hardness, damage tolerance, and intrinsic toughness of ternary layered carbides and nitrides.

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First-principles simulation: ideas, illustrations and the CASTEP code

Cited by 9,344 publications

References 63 publications

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2
Liao
¹
,
Wang
²
,
Zhou
³

2006
Phys. Rev. B

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First-principles simulation: ideas, illustrations and the CASTEP code

Cited by 9,344 publications

References 63 publications

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

A Centrosymmetric Hexagonal Magnet with Superstable Biskyrmion Magnetic Nanodomains in a Wide Temperature Range of 100–340 K

Recent technique developments and applications of solid state NMR in characterising inorganic materials

Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2Liao1, Wang2, Zhou3 2006Phys. Rev. B

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Deformation modes and ideal strengths of ternary layeredTi2AlCandTi2
Liao
¹
,
Wang
²
,
Zhou
³

2006
Phys. Rev. B