Mechanical and electronic properties of Ca1−Mg O alloys

Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang; Qiao, Liping; Zhao, Yinbo; Zhou, Peikun; Ming, Xing; Zhang, Junqin; Yao, Ronghui

doi:10.1016/j.mssp.2015.07.035

Cited by 19 publications

(6 citation statements)

References 55 publications

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“…The results of lattice constants and bulk modulus of CaO are closed to theoretical values of Tran et al (2007) and Fan et al (2015) calculated with GGA-WC potential (Wu and Cohen, 2006). We see that there is a good agreement between our calculations and experimental results (Mammone et al, 1981;Kaneko et al, 1982;Richet et al, 1988) and theoretical value found by GGA-PBE sol (Perdew et al, 2008).…”

Section: Equilibrium Structural Parameterssupporting

confidence: 79%

“…The variations of total energies as a function of volumes of Ca 1-x Cr x O compounds are fitted by Murnaghan (1944) equation of state to determine the equilibrium structural parameters. Table 1 summarizes the lattice constants, the bulk modules, and their first derivatives with other experimental data (Mammone et al, 1981;Kaneko et al, 1982;Richet et al, 1988) and theoretical values (Tran et al, 2007;Wu et al, 2014;Cinthia et al, Fan et al, 2015;Nejatipour and Dadsetani, 2015;Santana et al, 2016;Yang et al, 2016;Salam, 2018) computed by the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) (Perdew et al, 1996), revised GGA of Perdew-Burke-Ernzerhof (GGA-PBEsol) (Perdew et al, 2008) and the local density approximation (LDA) (Perdew and Zunger, 1981;Perdew and Wang, 1992).…”

Section: Equilibrium Structural Parametersmentioning

confidence: 99%

“…Table 2 shows the computed band gaps such as the direct HMF gaps (Fan et al, 2015;Nejatipour and Dadsetani, 2015;Yang et al, 2016;Tran and Blaha, 2017;Salam, 2018) and experimental data (Whited et al, 1973). The result of wideindirect gap of 5.392 eV of CaO is in good agreement with recent calculated value of 5.35 eV of Tran and Blaha (2017) study using the same TB-mBJ potential (Becke and Johnson, 2006;Tran and Blaha, 2009), and it is better than the values ranging from 3.437 to 3.67 eV of Fan et al (2015), Nejatipour and Dadsetani (2015), Yang et al (2016), Tran and Blaha (2017), Salam (2018) found by the LDA (Perdew and Zunger, 1981;Perdew and Wang, 1992), GGA-WC (Wu and Cohen, 2006), GGA-PBE (Perdew et al, 1996), and GGA-PBEsol exchange potentials (Perdew et al, 2008). The TB-mBJ provides accurate gap for CaO because he is known for its performance in the calculation of electronic structures of insulators and semiconductors with respect to LDA and all forms of GGA approximations (Bhattacharjee and Chattopadhyaya, 2017a,b; Chattopadhyaya and Bhattacharjee, 2017;Berriah et al, 2018).…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Doumi¹,

Mokaddem²,

Tadjer³

et al. 2020

Front. Chem.

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The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca 1-x Cr x O compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran-Blaha-modified Becke-Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca 1-x Cr x O systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca 0.75 Cr 0.25 O, Ca 0.5 Cr 0.5 O, and Ca 0.25 Cr 0.75 O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca 1-x Cr x O materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.

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Section: Equilibrium Structural Parameterssupporting

confidence: 79%

Section: Equilibrium Structural Parametersmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Doumi¹,

Mokaddem²,

Tadjer³

et al. 2020

Front. Chem.

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“…Young’s modulus and Poisson’s ratio can be calculated using the following formulas, respectively: E = 9 B H G H /(3 B H + G H ), v = (3 B H − 2 G H )/(6 B H + 2 G H ) [49]. The relationships between elastic constants and pressures are shown in Figure 5a,b.…”

Section: Resultsmentioning

confidence: 99%

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

et al. 2016

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We systematically studied the physical properties of a novel superhard (t-C3N4) and a novel hard (m-C3N4) C3N4 allotrope. Detailed theoretical studies of the structural properties, elastic properties, density of states, and mechanical properties of these two C3N4 phases were carried out using first-principles calculations. The calculated elastic constants and the hardness revealed that t-C3N4 is ultra-incompressible and superhard, with a high bulk modulus of 375 GPa and a high hardness of 80 GPa. m-C3N4 and t-C3N4 both exhibit large anisotropy with respect to Poisson’s ratio, shear modulus, and Young’s modulus. Moreover, m-C3N4 is a quasi-direct-bandgap semiconductor, with a band gap of 4.522 eV, and t-C3N4 is also a quasi-direct-band-gap semiconductor, with a band gap of 4.210 eV, with the HSE06 functional.

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“…The band structures of Si 8 C 4 and Si 4 C 8 indicate that they are both indirect semiconductors. Moreover, the density functional theory has also been successfully applied to predict the physical and chemical properties of some other binary compound materials, such as Ca-Mg [16], Si-Ge [17,18], and X Bi 3 (where X = B, Al, Ga, and In) [19]. …”

Section: Introductionmentioning

confidence: 99%

The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

et al. 2016

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A systematic investigation of structural, mechanical, anisotropic, and electronic properties of SiC2 and SiC4 at ambient pressure using the density functional theory with generalized gradient approximation is reported in this work. Mechanical properties, i.e., the elastic constants and elastic modulus, have been successfully obtained. The anisotropy calculations show that SiC2 and SiC4 are both anisotropic materials. The features in the electronic band structures of SiC2 and SiC4 are analyzed in detail. The biggest difference between SiC2 and SiC4 lies in the universal elastic anisotropy index and band gap. SiC2 has a small universal elastic anisotropy index value of 0.07, while SiC2 has a much larger universal elastic anisotropy index value of 0.21, indicating its considerable anisotropy compared with SiC2. Electronic structures of SiC2 and SiC4 are calculated by using hybrid functional HSE06. The calculated results show that SiC2 is an indirect band gap semiconductor, while SiC4 is a quasi-direct band gap semiconductor.

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Mechanical and electronic properties of Ca1−Mg O alloys

Cited by 19 publications

References 55 publications

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide

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