Ab Initio Study on Structure, Elastic, and Mechanical Properties of Lanthanide Sesquioxides

Pathak, Arup Kumar; Vazhappilly, Tijo

doi:10.1002/pssb.201700668

Cited by 21 publications

(23 citation statements)

References 43 publications

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“…Opposite to the overall tendency, the region corresponding to the RE SOs shows a decrease (increase) of the zero-pressure volume (bulk modulus) with increasing Z , in good agreement with previous calculations. 80 , 86 …”

Section: Resultsmentioning

confidence: 99%

“… 13 However, no experimental data are available, up to our knowledge, for A-type Tb 2 O 3 to compare with theoretical estimations. 76 , 79 , 84 , 86 The lack of studies on Tb 2 O 3 lies in the difficulty of synthesizing this material that usually crystallizes at room conditions in the C-type structure. The reason for the difficult synthesis of Tb 2 O 3 is the tendency of terbium oxide to grow naturally as Tb 4 O 7 , a mixed valence compound with Tb atoms in both 3+ and 4+ valence states.…”

Section: Introductionmentioning

confidence: 99%

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Structural and Lattice-Dynamical Properties of Tb₂O₃ under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

et al. 2020

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We report a joint experimental and theoretical investigation of the high pressure structural and vibrational properties of terbium sesquioxide (Tb 2 O 3 ). Powder X-ray diffraction and Raman scattering measurements show that cubic Ia 3̅ (C-type) Tb 2 O 3 undergoes two phase transitions up to 25 GPa. We observe a first irreversible reconstructive transition to the monoclinic C 2/ m (B-type) phase at ∼7 GPa and a subsequent reversible displacive transition from the monoclinic to the trigonal P 3̅ m 1 (A-type) phase at ∼1 2 GPa. Thus, Tb 2 O 3 is found to follow the well-known C → B → A phase transition sequence found in other cubic rare earth sesquioxides with cations of larger atomic mass than Tb. Our ab initio theoretical calculations predict phase transition pressures and bulk moduli for the three phases in rather good agreement with experimental results. Moreover, Raman-active modes of the three phases have been monitored as a function of pressure, while lattice-dynamics calculations have allowed us to confirm the assignment of the experimental phonon modes in the C- and A-type phases as well as to make a tentative assignment of the symmetry of most vibrational modes in the B-type phase. Finally, we extract the bulk moduli and the Raman-active mode frequencies together with their pressure coefficients for the three phases of Tb 2 O 3 . These results are thoroughly compared and discussed in relation to those reported for rare earth and other related sesquioxides as well as with new calculations for selected sesquioxides. It is concluded that the evolution of the volume and bulk modulus of all the three phases of these technologically relevant compounds exhibit a nearly linear trend with respect to the third power of the ionic radii of the cations and that the values of the bulk moduli for the three phases depend on the filling of the f orbitals.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural and Lattice-Dynamical Properties of Tb₂O₃ under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

et al. 2020

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“…Also, upon cooling the pillar shrinkage can lead to a further in-plane compression of the SMO matrix 21 . This is because the BSO is stiffer than the SMO 21,[23][24][25][26] .…”

Section: Discussionmentioning

confidence: 99%

“…In this work, we choose BSO as the nanopillar phase owing to the fact that any Bi substitution into SMO should not be strongly detrimental to the magnetic or FE properties of SMO, and also because of the relatively low melting point of Bi 2 O 3 which should mean high crystalline perfection of the pillars. Also, the relatively higher stiffness of BSO compared to SMO 21,[23][24][25][26] means the BSO should control the strain in the SMO.…”

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confidence: 99%

Nanoengineering room temperature ferroelectricity into orthorhombic SmMnO3 films

et al. 2020

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Orthorhombic RMnO 3 (R = rare-earth cation) compounds are type-II multiferroics induced by inversion-symmetry-breaking of spin order. They hold promise for magneto-electric devices. However, no spontaneous room-temperature ferroic property has been observed to date in orthorhombic RMnO 3. Here, using 3D straining in nanocomposite films of (SmMnO 3) 0.5 ((Bi,Sm) 2 O 3) 0.5 , we demonstrate room temperature ferroelectricity and ferromagnetism with T C,FM~9 0 K, matching exactly with theoretical predictions for the induced strain levels. Large in-plane compressive and out-of-plane tensile strains (−3.6% and +4.9%, respectively) were induced by the stiff (Bi,Sm) 2 O 3 nanopillars embedded. The room temperature electric polarization is comparable to other spin-driven ferroelectric RMnO 3 films. Also, while bulk SmMnO 3 is antiferromagnetic, ferromagnetism was induced in the composite films. The Mn-O bond angles and lengths determined from density functional theory explain the origin of the ferroelectricity, i.e. modification of the exchange coupling. Our structural tuning method gives a route to designing multiferroics.

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“…Lame's coefficients, namely the first coefficient (Λ) and the second coefficient (μ), are other fascinating mechanical parameters of materials resulting from the stressstrain relationship. For homogeneous isotropic compounds, the three-dimensional Hook's law is defined as 52 :…”

Section: Elastic Propertiesmentioning

confidence: 99%

Fundamental theoretical design of Na‐ion and K‐ion based double antiperovskite X ₆ SOA ₂ (X = Na, K; A = Cl, Br and I) halides: Potential candidate for energy storage and harvester

et al. 2021

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Production of energy and its storage has become the main concern at the present time. Global environmental issues and the rising demand for a powering system of portable electronic devices as well as zero gaseous emission vehicles triggers research towards high energy and high voltage systems. Although Liion batteries have conquered the portable electronic market, yet its limited availability, high cost and safety issues have led to the search its alternatives. Na-ion and K-ion batteries may turn out to be a promising candidate for storage devices as they are cheaper and have higher energy density as compared to Li metals. We have proposed a fundamental theoretical design based on cubic double antiperovskite structure X 6 SOA 2 (X = Na, K; A = Cl, Br and I) by fullpotential augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code within the density functional theory (DFT). We have calculated structural, electronic, optical, elastic, and thermodynamic properties and may be concluded that these materials are mechanically, dynamically, and thermally stable and have profound characteristics in high UV energy range. As these double antiperovskites have been studied for the very first time, this study may unfold a new vista for more comprehensive experimental and theoretical investigations for the search for non-toxic, eco-friendly and cheaper energy storage devices.

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Ab Initio Study on Structure, Elastic, and Mechanical Properties of Lanthanide Sesquioxides

Cited by 21 publications

References 43 publications

Structural and Lattice-Dynamical Properties of Tb₂O₃ under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

Structural and Lattice-Dynamical Properties of Tb₂O₃ under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

Nanoengineering room temperature ferroelectricity into orthorhombic SmMnO3 films

Fundamental theoretical design of Na‐ion and K‐ion based double antiperovskite X ₆ SOA ₂ (X = Na, K; A = Cl, Br and I) halides: Potential candidate for energy storage and harvester

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Ab Initio Study on Structure, Elastic, and Mechanical Properties of Lanthanide Sesquioxides

Cited by 21 publications

References 43 publications

Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

Structural and Lattice-Dynamical Properties of Tb2O3 under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

Nanoengineering room temperature ferroelectricity into orthorhombic SmMnO3 films

Fundamental theoretical design of Na‐ion and K‐ion based double antiperovskite X 6 SOA 2 (X = Na, K; A = Cl, Br and I) halides: Potential candidate for energy storage and harvester

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Structural and Lattice-Dynamical Properties of Tb₂O₃ under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

Structural and Lattice-Dynamical Properties of Tb₂O₃ under Compression: A Comparative Study with Rare Earth and Related Sesquioxides

Fundamental theoretical design of Na‐ion and K‐ion based double antiperovskite X ₆ SOA ₂ (X = Na, K; A = Cl, Br and I) halides: Potential candidate for energy storage and harvester