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Register a new userOxygen vacancy induced electronic structure modification of KTaO$_3$
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The observation of metallic interface between band insulators LaAlO$_3$ and SrTiO$_3$ has led to massive efforts to understand the origin of the phenomenon as well as to search for other systems hosting such two dimensional electron gases (2-DEG). However, the understanding of the origin of the 2-DEG is very often hindered as several possible mechanisms such as polar catastrophe, cationic intermixing and oxygen vacancy (OV) etc. can be operative simultaneously. The presence of a heavy element makes KTaO$_3$ (KTO) based 2-DEG a potential platform to investigate spin orbit coupling driven novel electronic and magnetic phenomena. In this work, we investigate the sole effect of the OV, which makes KTO metallic. Our detailed textit{ab initio} calculations not only find partially filled conduction bands in the presence of an OV but also predict a highly localized mid-gap state due to the linear clustering of OVs around Ta. Photoluminescence measurements indeed reveal the existence of such mid-gap state and O $K$-edge X-ray absorption spectroscopy finds electron doping in Ta $t_{2g}^*$ antibonding states. This present work suggests that one should be cautious about the possible presence of OVs within KTO substrate in interpreting metallic behavior of KTO based 2-DEG.
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Dynamical multiferroicity features entangled dynamic orders: fluctuating electric dipoles induce magnetization. Hence, the material with paraelectric fluctuations can develop magnetic signatures if dynamically driven. We identify the paraelectric KTaO$_3$ (KTO) as a prime candidate for the observation of the dynamical multiferroicity. We show that when a KTO sample is exposed to a circularly polarized laser pulse, the dynamically induced ionic magnetic moments are of the order of 5% of the nuclear magneton per unit cell. We determine the phonon spectrum using ab initio methods and identify T$_{1u}$ as relevant soft phonon modes that couple to the external field and induce magnetic polarization. We also predict a corresponding electron effect for the dynamically induced magnetic moment which is enhanced by several orders of magnitude due to the significant mass difference between electron and ionic nucleus.
We investigated the unoccupied part of the electronic structure of the oxygen-deficient hafnium oxide (HfO$_{sim1.8}$) using soft x-ray absorption spectroscopy at O $K$ and Hf $N_3$ edges. Band-tail states beneath the unoccupied Hf 5$d$ band are observed in the O $K$-edge spectra; combined with ultraviolet photoemission spectrum, this indicates the non-negligible occupation of Hf 5$d$ state. However, Hf $N_3$-edge magnetic circular dichroism spectrum reveals the absence of a long-range ferromagnetic spin order in the oxide. Thus the small amount of $d$ electron gained by the vacancy formation does not show inter-site correlation, contrary to a recent report [M. Venkatesan {it et al.}, Nature {bf 430}, 630 (2004)].
We use first-principles calculations to investigate the stability of bi-axially strained textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material properties can be engineered by application of strain through coherent heteroepitaxy in thin films. While it is usually assumed that such epitaxial strain is accommodated primarily by changes in intrinsic lattice constants, point defect formation is also a likely strain relaxation mechanism. This is particularly true at the large strain magnitudes ($>$4%) which first-principles calculations often suggest are required to induce new functionalities. We find a strong dependence of oxygen vacancy defect formation energy on strain, with tensile strain lowering the formation energy consistent with the increasing molar volume with increasing oxygen deficiency. In addition, we find that strain differentiates the formation energy for different lattice sites, suggesting its use as a route to engineering vacancy ordering in epitaxial thin films.
Electronic materials properties are determined by the interplay of many competing factors. Electro-magnetic fields strong enough to rival atomic interactions can disturb the balance between kinematic effects due to electrons hopping between lattice sites and the Coulomb repulsion between electrons that limits the band formation. This allows for new insights into quantum phases, as well as the time-scales and energies involved in using quantum effects for possible applications. Here we show that 0.2 V/{AA} ultrashort optical fields in the high harmonic generation regime lead to a pronounced transient inter-site charge transfer in NiO, a prototypical correlated electron insulator. Element-specific transient x-ray absorption spectroscopy detects a negligible change in electron correlations of Ni 3d-states. This behaviour is captured by time-dependent density functional theory and points to a speed limit for the dynamical screening of the Coulomb interaction taking place above our experimental 6.9 femtoseconds optical cycle.
Investigating Shubnikov-de Haas (SdH) oscillations in high magnetic fields, we experimentally infer the electronic band structure of the quasi-two-dimensional electron gas (2DEG) at the ionic-liquid gated amorphous (a)-LaAlO$_3$/KTaO$_3$ interface. The angular dependence of SdH oscillations indicates a 2D confinement of a majority of electrons at the interface. However, additional SdH oscillations with an angle-independent frequency observed at high tilt angles indicate the coexistence of 3D charge carriers extending deep into the KTaO$_3$. The SdH oscillations measured in magnetic fields perpendicular to the interface show four frequencies corresponding to four 2D subbands with different effective masses (0.20 $m_e$ - 0.55 $m_e$). The single-frequency oscillations originating from 3D electrons yields a larger effective mass of $sim$ 0.70 $m_e$. Overall, the inferred subbands are in good agreement with the theoretical-calculations and angle-resolved photoemission spectroscopy studies on 2DEG at KTaO$_3$ surface.
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