2010
DOI: 10.1103/physrevb.82.094307
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Vibrational spectrum of reiditeZrSiO4from first principles

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Cited by 14 publications
(13 citation statements)
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“…But, the relative values of the diagonal components follow a similar trend. On the other hand, the B3LYP calculations of Smirnov et al [15] show an excellent agreement with our findings. For reidite, C ij involves an extra shear elastic constant C 16 , the sign [37] of which depends on the c crystallographic axis orientation.…”
Section: Elasticity and Anisotropysupporting
confidence: 92%
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“…But, the relative values of the diagonal components follow a similar trend. On the other hand, the B3LYP calculations of Smirnov et al [15] show an excellent agreement with our findings. For reidite, C ij involves an extra shear elastic constant C 16 , the sign [37] of which depends on the c crystallographic axis orientation.…”
Section: Elasticity and Anisotropysupporting
confidence: 92%
“…Calculated values of the lattice parameters of reidite and wolframite phases are presented in Table 1, comparing the results with previous experimental [11] theoretical studies [15]. Our LDA calculations slightly underestimate the unit cell parameters, as expected in any study with local density approximations.…”
Section: Structure and Eosmentioning
confidence: 65%
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“…In the last decade, several authors have studied different topics referred to the structural and chemical characteristics of Fe-ZrSiO 4 [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] . The mechanism of formation, the chemical state, and location of Fe cation in the zircon structure, the actual presence of segregated hematite and dissociation of zircon [25][26][27] have been considered as main topics.…”
Section: Introductionmentioning
confidence: 99%
“…It is for this reason that zircon is often considered as a natural host material for the storage of radioactive waste material [8][9][10][11] . ZrSiO 4 is also considered as a promising alternative to silicon oxide as the gate dielectric material in metal-oxide semiconductor devices because of its high permittivity 12 .…”
Section: Introductionmentioning
confidence: 99%