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Register a new userFirst-principles studies of spin-phonon coupling in Cr2Ge2Te6 monolayer
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We perform systematic first-principles calculations to investigate the spin-phonon coupling (SPC) of Cr2Ge2Te6 (CGT) monolayer (ML). It is found that the Eg phonon mode at 211.8 cm^{-1} may have a SPC as large as 3.19 cm^{-1}, as it directly alters the superexchange interaction along the Cr-Te-Cr pathway. Furthermore, the strength of SPC of the CGT ML can be further enhanced by an in-plane compressive strain. These results provide useful insights for the understanding of SPC in novel two-dimensional magnetic semiconductors and may guide the design of spintronic and spin Seebeck materials and devices.
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Paramagnetic molecules can show long spin-coherence times, which make them good candidates as quantum bits. Reducing the efficiency of the spin-phonon interaction is the primary challenge towards achieving long coherence times over a wide temperature range in soft molecular lattices. The lack of a microscopic understanding about the role of vibrations in spin relaxation strongly undermines the possibility to chemically design better performing molecular qubits. Here we report a first-principles characterization of the main mechanism contributing to the spin-phonon coupling for a class of vanadium(IV) molecular qubits. Post Hartree Fock and Density Functional Theory are used to determine the effect of both reticular and intra-molecular vibrations on the modulation of the Zeeman energy for four molecules showing different coordination geometries and ligands. This comparative study provides the first insight into the role played by coordination geometry and ligand field strength in determining the spin-lattice relaxation time of molecular qubits, opening the avenue to a rational design of new compounds.
Spin-orbit coupling (SOC) is essential in understanding the properties of 5d transition metal compounds, whose SOC value is large and almost comparable to other key parameters. Over the past few years, there have been numerous studies on the SOC-driven effects of the electronic bands, magnetism, and spin-orbit entanglement for those materials with a large SOC. However, it is less studied and remains an unsolved problem in how the SOC affects the lattice dynamics. We, therefore, measured the phonon spectra of 5d pyrochlore Cd2Os2O7 over the full Brillouin zone to address the question by using inelastic x-ray scattering (IXS). Our main finding is a visible mode-dependence in the phonon spectra, measured across the metal-insulator transition at 227 K. We examined the SOC strength dependence of the lattice dynamics and its spin-phonon (SP) coupling, with first-principle calculations. Our experimental data taken at 100 K are in good agreement with the theoretical results obtained with the optimized U = 2.0 eV with SOC. By scaling the SOC strength and the U value in the DFT calculations, we demonstrate that SOC is more relevant than U to explaining the observed mode-dependent phonon energy shifts with temperature. Furthermore, the temperature dependence of the phonon energy can be effectively described by scaling SOC. Our work provides clear evidence of SOC producing a non-negligible and essential effect on the lattice dynamics of Cd2Os2O7 and its SP coupling.
Nickel oxide (NiO) has been studied extensively for various applications ranging from electrochemistry to solar cells [1,2]. In recent years, NiO attracted much attention as an antiferromagnetic (AF) insulator material for spintronic devices [3-10]. Understanding the spin - phonon coupling in NiO is a key to its functionalization, and enabling AF spintronics promise of ultra-high-speed and low-power dissipation [11,12]. However, despite its status as an exemplary AF insulator and a benchmark material for the study of correlated electron systems, little is known about the spin - phonon interaction, and the associated energy dissipation channel, in NiO. In addition, there is a long-standing controversy over the large discrepancies between the experimental and theoretical values for the electron, phonon, and magnon energies in NiO [13-23]. This gap in knowledge is explained by NiO optical selection rules, high Neel temperature and dominance of the magnon band in the visible Raman spectrum, which precludes a conventional approach for investigating such interaction. Here we show that by using ultraviolet (UV) Raman spectroscopy one can extract the spin - phonon coupling coefficients in NiO. We established that unlike in other materials, the spins of Ni atoms interact more strongly with the longitudinal optical (LO) phonons than with the transverse optical (TO) phonons, and produce opposite effects on the phonon energies. The peculiarities of the spin - phonon coupling are consistent with the trends given by density functional theory calculations. The obtained results shed light on the nature of the spin - phonon coupling in AF insulators and may help in developing innovative spintronic devices.
Phonon Hall effect (PHE) has attracted a lot of attention in recent years with many theoretical and experimental explorations published. While experiments work on complicated materials, theoretical studies are still hovering around the phenomenon-based models. Moreover, previous microscopic theory was found unable to explain large thermal Hall conductivity obtained by experiments in strontium titanate (STO). Therefore, as a first attempt to bridge this gap, we implement first-principles calculations to explore the PHE in real materials. Our work provides a new benchmark of the PHE in sodium chloride (NaCl) under a large external magnetic field. Moreover, we demonstrate our results in barium titanate (BTO), and discuss the results in STO in detail about their deviation from experiments. As a possible future direction, we further propose that the inner electronic Berry curvature plays an important role in the PHE in STO.
Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type antiferromagnetic order within the $ab$ plane but coupled ferromagnetically between planes, in agreement with recent neutron investigations. The electronic band structures suggest an insulating state which is driven by the particular G-type magnetic order, while a metallic state accompanies the ferromagnetic order. This relation between magnetism and conductance may be helpful to qualitatively understand the giant magnetoresistance effects.
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