Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO<sub>3</sub>

Kirschner, Franziska K. K.; Lang, Franz; Pratt, F. L.; Lancaster, Tom; Shi, Youguo; Guo, Yanfeng; Boothroyd, A. T.; Blundell, Stephen J.

doi:10.7566/jpscp.21.011013

Cited by 4 publications

(7 citation statements)

References 29 publications

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“…The most likely cause of this apparent disagreement is the shortcoming of mean-field DFT in the LDA or GGA to account for magnetic fluctuations in itinerant magnets [61,62], and this leads to a systematic overestimation of the local ordered magnetic moment. It needs to be noted that although at low temperature a long-range magnetic order is absent in LiOsO 3 [8], the Curie-Weiss-like behaviour observed below T s [8] and the µSR experiments [17] suggest a disordered PM ground state. Within DFT it is challenging to model the PM state.…”

Section: B Assessing the XC Functionals On Electronic And Magnetic Pmentioning

confidence: 99%

“…The origin of this transition was understood by the instability of Li ions along the polar axis and the incomplete screen- * peitao.liu@univie.ac.at ing of the short-range dipole-dipole interactions [13][14][15][16]. Although a Curie-Weiss-like behaviour is observed below T s , no evidence of long-range magnetic order is found even down to very low temperature [8,17]. By contrast, NaOsO 3 displays an orthorhombic Pnma structure and undergoes a continuous second-order MIT [10] with a small optical gap (∼ 0.1 eV) [18], which is accompanied by the onset of a long-range G-type antiferromagnetic (AFM) ordering at a Néel temperature T N = 410 K with a magnetic moment of 1.0 µ B [19].…”

Section: Introductionmentioning

confidence: 99%

“…The t 2g bandwidth and orbital-averaged Coulomb repulsion U and the Hund's coupling J are calculated by LDA and the constrained random phase approximation (cRPA) [24]. For LiOsO 3 there is no indication of a magnetic ordering [8], though the susceptibility shows the Curie-Weiss-like behaviour suggesting the presence of localised paramagnetic (PM) moments [17]. to cast some light on the the origin of the different lowtemperature GS properties of NaOsO 3 and LiOsO 3 .…”

Section: Introductionmentioning

confidence: 99%

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Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Liu

Kim

et al. 2020

Phys. Rev. Materials

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Despite similar chemical compositions, LiOsO 3 and NaOsO 3 exhibit remarkably distinct structural, electronic, magnetic, and spectroscopic properties. At low temperature, LiOsO 3 is a polar bad metal with a rhombohedral R3c structure without the presence of long-range magnetic order, whereas NaOsO 3 is a G-type antiferromagnetic insulator with an orthorhombic Pnma structure. By means of comparative first-principles DFT+U calculations with the inclusion of the spin-orbit coupling, we (i) identify the origin of the different structural (R3c vs. Pnma) properties using a symmetry-adapted soft mode analysis, (ii) provide evidence that all considered exchange-correlation functionals (LDA, PBE, PBEsol, SCAN, and HSE06) and the spin disordered polymorphous descriptions are unsatisfactory to accurately describe the electronic and magnetic properties of both systems simultaneously, and (iii) clarify that the distinct electronic (metallic vs. insulating) properties originates mainly from a cooperative steric and magnetic effect. Finally, we find that although at ambient pressure LiOsO 3 with a Pnma symmetry and NaOsO 3 with a R3c symmetry are energetically unfavorable, they do not show soft phonons and therefore are dynamically stable. A pressure-induced structural phase transition from R3c to Pnma for LiOsO 3 is predicted, whereas for NaOsO 3 no symmetry change is discerned in the considered pressure range.

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Section: B Assessing the XC Functionals On Electronic And Magnetic Pmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Liu

Kim

et al. 2020

Phys. Rev. Materials

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“…This site represents a simple distortion from the location of the maximum potential towards the nearest oxygen, with which the muon forms a 1.0 A O-H like bond. Such bonds appear to be typical for muon sites in oxygen containing compounds [15][16][17][18] . This fully relaxed site is also completely consistent with that found in CoTi 2 O 5 , al- though the local distortions it causes are subtly different.…”

Section: Muon Sitesmentioning

confidence: 99%

FeTi2O5 : A spin Jahn-Teller transition enhanced by cation substitution

et al. 2019

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We have used muon-spin rotation, heat capacity and x-ray diffraction measurements in combination with density functional theory and dipole field calculations to investigate the crystal and magnetic structure of FeTi2O5. We observe a long range ordered state below TN=41.8(5) K with indications of significant correlations existing above this temperature. We determine candidate muon stopping sites in this compound, and find that our data are consistent with the spin Jahn-Teller driven antiferromagnetic ground state with k=(1/2,1/2,0) reported for CoTi2O5 (TN=26 K). By comparing our data with calculated dipolar fields we can restrict the possible moment size and directions of the Fe 2+ ions. arXiv:1906.06219v2 [cond-mat.str-el]

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“…However, although LiOsO 3 has a simple perovskite crystal structure and 5 d 3 electron configuration similar to NaOsO 3 , LiOsO 3 was experimentally found to show no any magnetic ordering even down to low temperature (≈2 K) . Later, a muon‐spin relaxation ( μ SR) experiments also revealed the absence of magnetic order in LiOsO 3 down to 0.08 K …”

Section: Structural Parameters Of Lioso3 and Naoso3 Calculated Using mentioning

confidence: 99%

Possible Origin of the Absence of Magnetic Order in LiOsO₃: Spin–Orbit Coupling Controlled Ground State

Gong

Lin

et al. 2018

Physica Rapid Research Ltrs

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LiOsO 3 is the first experimentally confirmed polar metal with ferroelectric-like distortion. One puzzling experimental fact is its paramagnetic state down to very low temperature with negligible magnetic moment, which is anomalous considering its 5d 3 electron configuration since other osmium oxides (e.g., NaOsO 3 ) with 5d 3 Os ions are magnetic. Here the magnetic and electronic properties of LiOsO 3 are re-investigated carefully using the first-principles density functional theory. The calculations reveal that the magnetic state of LiOsO 3 can be completely suppressed by the spin-orbit coupling. The subtle balance between significant spin-orbit coupling and weak Hubbard U of 5d electrons can explain both the nonmagnetic LiOsO 3 and magnetic NaOsO 3 . This work provides a reasonable understanding of the long-standing puzzle of magnetism in some osmium oxides.Correlated electron systems with appreciable Coulomb repulsion are one of the most attractive platforms for accessing a series of emerging physical properties such as metal-insulator transition (MIT), superconductivity, colossal magnetoresistance, multiferroicity, and so on, which are often technologically useful. Such a Coulomb repulsion is usually characterized by the on-site Hubbard U. On the other hand, spin-orbit coupling (SOC) in condensed matters is becoming highly concerned, evidenced within a lot of emergent quantum materials such as topological insulators, Weyl semi-metals, and Kitaev systems, [1][2][3][4] where SOC can be the core ingredient of physics underlying their novel physical phenomena. On one hand, SOC can be strong for heavy ions, and even comparable to U for 5d electrons. For example, SOC is believed to play a decisive role in determining the unconventional properties in those 5d 5 transition metal oxides, [5] such as the J eff ¼ 1/2 Mott state for iridates (Ir 4þ ). [6] On the other hand, the wavefunctions of 5d electrons are more extended than those of 3d and 4d electrons, which effectively reduces the on-site Coulomb repulsion U. Therefore, the competitive and/or cooperative effect of SOC plus Coulomb repulsion provide a unique playground for novel 5d electronic properties.Here we consider a specific 5d perovskite system: LiOsO 3 , which is known as the first experimentally confirmed polar metal with ferroelectric-like structural transition, [7] as predicted by Anderson and Blount. [8] Certainly, the major concern with such an unusual ferroelectric-like metallic state is not only the potential functionality but more importantly possible competition and coupling between the ferroelectricity and metallicity which are usually mutually exclusive.A well-known but yet unsolved puzzling issue of LiOsO 3 is its magnetic ground state. In LiOsO 3 , each Os ion is surrounded by an oxygen octahedron, which splits Os's 5d orbitals into the t 2g and e g sectors by the crystalline field. In the ideal limit, the three 5d electrons of Os 5þ ion will occupy the t 2g orbitals in the half filling manner. If the SOC effect is negligible, the half-filled...

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Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO₃

Cited by 4 publications

References 29 publications

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

FeTi2O5 : A spin Jahn-Teller transition enhanced by cation substitution

Possible Origin of the Absence of Magnetic Order in LiOsO₃: Spin–Orbit Coupling Controlled Ground State

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Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO3

Cited by 4 publications

References 29 publications

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

FeTi2O5 : A spin Jahn-Teller transition enhanced by cation substitution

Possible Origin of the Absence of Magnetic Order in LiOsO3: Spin–Orbit Coupling Controlled Ground State

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Static and Fluctuating Magnetic Moments in the Ferroelectric Metal LiOsO₃

Possible Origin of the Absence of Magnetic Order in LiOsO₃: Spin–Orbit Coupling Controlled Ground State