Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing both the transitions. The ambient pressure corundum type phase (hematite or alpha-Fe2O3), having R_3c symmetry, gets distorted by the application of pressure and transforms to a distorted corundum type or Rh2O3(II) phase with Pbcn symmetry, in agreement with recent experiments. GGA + U calculations show the same trend but shift the transition pressures to higher values. Experimentally, the onset of the structural transition begins in the vicinity of the spin transition pressure and whether the system undergoes spin transition in the corundum type (HP1) or in the Rh2O3(II) type (HP2) phase, is still a controversial issue. With a relatively simple, but general, octahedral structural parameter, Voct (the octahedral volume around iron ions), we show that in order to acquire a low spin (LS) state from a high spin (HS) one, the system does not necessarily need to change the crystal structure. Rather, the spin transition is a phenomenon that concerns the cation octahedra and the spin state of the system depends mainly on the value of Voct, which is governed by two distinct equations of state, separated by a well defined volume gap, for the HS and LS states respectively. Analysis of the results on the basis of octahedral volume allows to sum up and bridge the gap between two experimental results and thus provides a better description of the system in the region of interest.
Ta$_2$NiSe$_5$ is one of the most promising materials for hosting an excitonic insulator ground state. While a number of experimental observations have been interpreted in this way, the precise nature of the symmetry breaking occurring in Ta$_2$NiSe$_5$, the electronic order parameter, and a realistic microscopic description of the transition mechanism are, however, missing. By a symmetry analysis based on first-principles calculations, we uncover the \emph{discrete} lattice symmetries which are broken at the transition. We identify a purely electronic order parameter of excitonic nature that …
Understanding spin control mechanisms is an important part of condensed matter physics and the theoretical basis for designing spintronic devices. In this letter, based on four-sublattices molecular field theory, we propose that the underlying NdFe1-xCrxO3 magnetic mechanism is driven by spin reorientation sensitive to temperature. The actual coupling angular momentum, angle between the Nd3+ and Cr3+/Fe3+ moments at the given temperature is realized via the Nd3+ magnetic moment projection onto the Cr3+/Fe3+ plane. As the temperature increases, the angle between the moment of Nd3+ and the momen…
We examine the coherence/incoherence transition temperature of a generic molecular spin. Our results demonstrates that a molecular spin with a high coherence/incoherence transition temperature should possess a low spin number and low axiality, or high spin number and high axiality. Interestingly, the latter is better protected from the magnetic noises than the former and thus be the best candidate for a robust electron-based molecular spin qubit/qudit. The transition temperature can be further optimized if a large non-axial component of the spin Hamiltonian exists.
Comment: "Electrical injection and detection of spin accumulation in silicon at 500 K with magnetic metal / silicon dioxide contacts" [Nature Commun. 2:245 doi:10.1038/ncomms125 (2011)]
Spin glasses are the paradigm of complex systems. These materials present really slow dynamics. However, the nature of the spin glass phase in finite dimensional systems is still controversial. Different theories describing the low temperature phase have been proposed: droplet, replica symmetry breaking and chaotic pairs. We present analytical studies of critical properties of spin glasses, in particular, critical exponents at and below the phase transition, existence of a phase transition in a magnetic field, computation of the lower critical dimension (in presence/absence of a magnetic field…
One-dimensional (1D) gapless hinge states are predicated in the three-dimensional (3D) higher-order topological insulators and topological semimetals, because of the higher-order bulk-boundary correspondence. Nevertheless, the topologically protected property of the hinge states is still not demonstrated so far, because it is not accessible by conventional methods, such as spectroscopy experiments and quantum oscillations. Here, we reveal the topological nature of hinge states in the higher-order topological semimetal Cd3As2 nanoplate through spin potentiometric measurements. The results of cu…
Optical transitions and nature of Stokes shift in spherical CdS quantum dots
采用{ \sl ab initio}精确的电荷修补方法，结合基于赝势的折叠谱计算，研究了CdS胶体量子点的能谱结构和参与光跃迁的态的性质.特别是，注意到的性质的大共振斯托克斯位移观察到的CdS量子点。我们发现，价带态的顶部是明亮的，在与许多{ \bf k $\cdot$ p}计算的结果相反，并确定{ \bf k $\cdot$ p}方法的适用性的限制。计算的电子-空穴交换分裂表明自旋禁戒价态可以解释CdS量子点中的“暗激子”的性质。
Resonant spin dynamics of topological spin textures are correlated with their topological nature, which can be employed to understand this nature. In this study, we present resonant spin dynamics of three-dimensional topological spin texture, i.e., Neel and Bloch hopfions. Using micromagnetic simulations, we stabilize Bloch and Neel hopfions with bulk and interfacial Dzyaloshinskii-Moriya interaction (DMI), respectively. We identify the ground state spin configuration of both hopfions, effects of anisotropies, geometric confinements, and demagnetizing fields. To confirm topological nature, Hop…
The heavy-fermion system $\mathrm{UTe_2}$ is a candidate for spin-triplet superconductivity, which is of considerable interest to quantum engineering. Among the outstanding issues is the nature of the pairing state. A recent surprising discovery is the observation of a resonance in the spin excitation spectrum at an antiferromagnetic wavevector [C. Duan {\it et al.}, Nature \textbf{600}, 636 (2021)], which stands in apparent contrast to the ferromagnetic nature of the interactions expected in this system. We show how the puzzle can be resolved by a multiorbital spin-triplet pairing constructed…
First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO$_2$ characterize the bonded-to-atomic transition at 0.1--1.6 TPa and 10$^4$--10$^5$ K (1--7 eV), the high-energy-density regime relevant to understanding planetary interiors. We find strong ionic bonds that become short-lived due to high kinetics during the transition, with sensitivity of the transition temperature to pressure, and our calculated Hugoniots agree with past experimental data. These results reconcile previous experimental and theoretical findings by clarifying the …
