Tuning the physical properties of antiferromagnetic perovskite oxide NiCrO3 by high-pressure from density-functional calculations (original) (raw)
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Journal of Materials Chemistry, 2002
A new compositional double perovskite oxide Ba 2 CuOsO 6 was synthesized under high-pressure (6 GPa) and high-temperature (1500 1C) conditions. The polycrystalline Ba 2 CuOsO 6 was characterized by synchrotron X-ray diffraction, thermogravimetric analysis, and magnetic susceptibility, isothermal magnetization, and specific heat measurements. The oxide crystallizes in a double-perovskite structure with an I4/m space group, in which Os(VI) and Cu(II) are ordered in the perovskite B-site. Ba 2 CuOsO 6 is electrically insulating with an activation energy of 0.813(2) eV and shows antiferromagnetic-like characteristics at temperatures of $ 55 K and $ 70 K. The results of the first-principle calculation suggested that the spin-orbit interaction of Os(VI) plays a substantial role in the insulating state. The Jahn-Teller distortion of CuO 6 octahedra influences the magnetic characteristics with regard to possible two-dimensional magnetic correlations.
Journal of Applied Physics, 2012
High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2 J. Appl. Phys. 113, 013709 (2013) Phase transformation in hexagonal ErMnO3 under high pressure J. Appl. Phys. 112, 113512 (2012) Ab initio simulation of hydrogen bonding in ices under ultra-high pressure J. Chem. Phys. 137, 204507 Experimental evidence of superionic conduction in H2O ice J. Chem. Phys. 137, 194505 (2012) Ab initio calculations on structural, elastic and dynamic stability of CdO at high pressures
Journal of Solid State Chemistry, 2012
NaNiF 3 perovskite was found to transform to post-perovskite at 16-18 GPa and 1273-1473 K. The equilibrium transition boundary is expressed as P (GPa) ¼ À2.0 þ 0.014 Â T (K). Structure refinements indicated that NaNiF 3 perovskite and post-perovskite have almost regular NiF 6 octahedra consistent with absence of the first-order Jahn-Teller active ions. Both NaNiF 3 perovskite and post-perovskite are insulators. The perovskite underwent a canted antiferromagnetic transition at 156 K, and the postperovskite antiferromagnetic transition at 22 K. Magnetic exchange interaction of NaNiF 3 postperovskite is smaller than that of perovskite, reflecting larger distortion of Ni-F-Ni network and lower dimension of octahedral arrangement in post-perovskite than those in perovskite.
High pressure and high temperature investigation of metallic perovskite SnTaO3
Journal of Molecular Modeling, 2018
High pressure electronic, elastic, mechanical, and thermodynamic properties of cubic perovskite SnTaO 3 have been explored with density function theory (DFT), and the quasi-harmonic Debye model has been applied for the incorporation of high temperature. The experimental lattice constant has been used for the optimization of structure. The optimization results present the paramagnetic (PM) nature of the compound. The spin dependent electronic band structures at ambient conditions and under high pressure present the metallic nature with complete uniformity for the majority and minority spin states. The mechanical properties, such as Young's modulus and bulk modulus, have been calculated and suggest an increase in stiffness and hardness of the material under the application of pressure. The thermodynamic properties, such as specific heat and Grüneisen parameter, have been predicted in the temperature range of 0 to 1000 K and pressure range of 0 to 60 Gpa.
We performed a first-prinicples study of the structural, vibrational, electronic and magnetic properties of NaMnF3 under applied isotropic pressure. We found that NaMnF3 undergoes a reconstructive phase transition at 8 GPa from the P nma distorted perovskite structure toward the Cmcm post-perovskite structure. This is confirmed by a sudden change of the Mn-F-Mn bondings where the crystal goes from corner shared octahedra in the P nma phase to edge shared octahedra in the Cmcm phase. The magnetic ordering also changes from a G-type antiferromagnetic ordering in the P nma phase to a C-type antiferromagnetic ordering in the Cmcm phase. Interestingly, we found that the high-spin d-orbital filling is kept at the phase transition which has never been observed in the known magnetic post-perovskite structures. We also found a highly non-collinear magnetic ordering in the Cmcm post-perovskite phase that drives a large ferromagnetic canting of the spins. We discuss the validity of these results with respect to the U and J parameter of the GGA+U exchange correlation functional used in our study and conclude that large spin canting is a promising property of the post-perovskite fluoride compounds.
Chemistry of Materials, 1999
Strongly distorted RNiO 3 (R) Gd, Dy) perovskites, containing Ni 3+ , have been prepared under high-pressure conditions: 90 MPa of O 2 pressure (R) Gd) or 2 GPa of hydrostatic pressure in the presence of KClO 4 (R) Dy). These materials have been characterized by X-ray diffraction, neutron powder diffraction (NPD) (for DyNiO 3), DSC, magnetic measurements, and specific heat measurements. In contrast with the next member of the series, HoNiO 3 , which shows a subtle monoclinic distortion at room temperature, DyNiO 3 exhibits orthorhombic symmetry, as shown by NPD data. A noticeable distortion is observed in NiO 6 octahedra, at variance with the almost regular octahedra exhibited by the first members (R) La, Pr, Nd) of the series: it is interpreted as a manifestation of the Jahn-Teller character of the Ni 3+ cation, enhanced in the RNiO 3 perovskites with heavier rare earths, showing weaker, less covalent Ni-O bonds. DSC measurements show sharp endothermic peaks at 510.9 K (Gd) and 564.1 K (Dy) in the heating run, which have been assigned to the corresponding metal-insulator transitions of both charge-transfer perovskites, based on the analogous behavior observed for the precedent members of the RNiO 3 series. Subtle slope variations in the susceptibility vs T curves, highly dominated by the strong paramagnetic signal of Gd 3+ and Dy 3+ , indicate the onset of antiferromagnetic ordering of the Ni 3+ sublattice, confirmed by specific heat measurements, below T N values of 185 and 154 K, respectively. Additionally, the Dy 3+ sublattice becomes ordered below 8 K.
Proceedings of the National Academy of Sciences of the United States of America, 2015
The perovskite PbCrO3 is an antiferromagnetic insulator. However, the fundamental interactions leading to the insulating state in this single-valent perovskite are unclear. Moreover, the origin of the unprecedented volume drop observed at a modest pressure of P = 1.6 GPa remains an outstanding problem. We report a variety of in situ pressure measurements including electron transport properties, X-ray absorption spectrum, and crystal structure study by X-ray and neutron diffraction. These studies reveal key information leading to the elucidation of the physics behind the insulating state and the pressure-induced transition. We argue that a charge disproportionation 3Cr(4+) → 2Cr(3+) + Cr(6+) in association with the 6s-p hybridization on the Pb(2+) is responsible for the insulating ground state of PbCrO3 at ambient pressure and the charge disproportionation phase is suppressed under pressure to give rise to a metallic phase at high pressure. The model is well supported by density func...
Structural and ferroelectric transitions in magnetic nickelate PbNiO 3
New Journal of Physics, 2014
Density functional calculations have been tremendously useful in understanding the microscopic origin of multiferroicity and in quantifying relevant properties in many multiferroics and magnetoelectrics. Here, we focus on a relatively new and promising compound, PbNiO 3 . The structural, electronic and magnetic properties of its two polymorphs, i.e. the orthorhombic structure with space group Pnma and the rhombohedral LiNbO 3 -type structure with space group R3c have been studied by using density functional calculations within DFT+U and hybrid functional schemes. Our data convey an accurate description of the pressure-induced phase transition from the rhombohedral to orthorhombic phase at a predicted critical pressure of 5 GPa in agreement with the measured value of 3 GPa. Both phases show the G-type antiferromagnetic configuration as a magnetic ground state, but differ in the spatial anisotropy associated with nearest-neighbor exchange couplings, which is strongly weakened in the rhombohedral LiNbO 3 -type phase. The predicted large ferroelectric polarization of the rhombohedral phase (Hao et al 2012 Phys. Rev. B 014116) has been reexplored and analyzed in detail using partial density of states, Born effective
Effect of pressure on the global and local properties of cubic perovskite crystals
Physica Scripta, 2011
The influence of pressure on the structural, elastic, thermal and bonding properties of four perovskite-type oxides AMO 3 is studied from the point of view of the quantum theory of atoms in molecules. Ab initio investigations are performed by means of the full-potential linear augmented plane-wave method as implemented in the wien2k code. The integrated basin charges resulting from the topological analysis of electronic density provide a partition of the bulk modulus and compressibility into atomic contributions. Special attention is paid to the nonlinear behaviour of the local bonding properties. PACS numbers: 71.15.Mb, 71.15.−m, 62.20.de, 31.15.ae (Some figures in this article are in colour only in the electronic version.)