Structure dependence of optical spectra of ferromagnetic Heusler alloy Ni–Mn–Ga

Wan, Jianfeng; Wang, J.N.

doi:10.1016/j.physb.2004.10.090

Cited by 24 publications

(11 citation statements)

References 11 publications

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“…There are many successful simulations on the optical properties of crystals using the code of CASTEP [12][13][14]. The absorption spectra of polarized light are sensitive to the structure symmetry.…”

Section: Introductionmentioning

confidence: 99%

Optical polarized properties related to the oxygen vacancy in the CaMoO4 crystal

Liu

Chen

Yan

2009

Journal of Luminescence

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Section: Introductionmentioning

confidence: 99%

Optical polarized properties related to the oxygen vacancy in the CaMoO4 crystal

Liu

Chen

Yan

2009

Journal of Luminescence

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“…A lot of papers discussed the origins of these bands but few conclusions are generally recognized for lack of either direct experimental evidences or the theoretical calculations. There are a large number of successful simulations on the optical properties of crystals using the CASTEP [14,15]. The absorption spectra on polarized light are sensitive to the crystal structure.…”

Section: Introductionmentioning

confidence: 99%

Studies on the origins of the absorption spectra in PbWO4 crystal

Liu¹,

Shen²,

Zhang³

et al. 2007

Journal of Luminescence

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“…The Vienna ab initio simulation package (VASP) [40][41][42][43][44][45], using spin-polarized density functional theory, was used to obtain the results presented here. The exchange-correlation was treated within the generalized-gradient approximation (GGA) using the revised Perdew-Burke-Ernzerhof (RPBE) functional [27,30,32,46,47].…”

Section: Computational Methods and Modelsmentioning

confidence: 99%

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Arya¹,

Niklasson²,

Mohsenzadeh³

et al. 2018

Theor Chem Acc

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Synthesis and combustion of hydrocarbons on a series of metal surfaces (Ag, Au, Al, Cu, Rh, Pt and Pd) were investigated using density functional theory (DFT). The adsorption energies for all species involved in these reactions, as well as the reaction energies and activation barriers on these surfaces, were calculated using the same models and DFT methods. The results were used to test the validity of the Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) relationships for these reactions on these metal surfaces. The BEP relationship appears to be a valid indicator for the synthesis reactions with R 2 values of 0.83, 0.88 and 0.94 for CO dissociation, CO hydrogenation and formyl (CHO) dissociation to CH + O, respectively. In addition to CH splitting, which has been studied before, the BEP relationship also appears to be valid for the CH oxidation and CHO dissociation to CO + H combustion reactions with R 2 values of 0.94, 0.89 and 0.88, respectively. Also, the TSS relationship is excellent with a R 2 value of 1 for all synthesis and combustion reactions. The BEP and TSS relationships were subsequently used to estimate the energetics of the synthesis and combustion reactions on Ni, Co and Fe surfaces. The results reveal that the transition state energies estimated by the TSS relationships are in better agreement with data obtained from DFT calculations than the activation energies estimated by the BEP relationships. Therefore, the TSS relationship is preferred when predicting energetics of these reactions on these surfaces.

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Structure dependence of optical spectra of ferromagnetic Heusler alloy Ni–Mn–Ga

Cited by 24 publications

References 11 publications

Optical polarized properties related to the oxygen vacancy in the CaMoO4 crystal

Optical polarized properties related to the oxygen vacancy in the CaMoO4 crystal

Studies on the origins of the absorption spectra in PbWO4 crystal

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

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