5f electron localization-delocalization transition from UPd3 to UPt3

The electronic structures of URh (3), UPd (3), UPt (3), and UAu (3) are calculated with the self-interaction corrected local-spin-density approximation. We find that only in URh (3) the f electrons are fully delocalized. UPt (3) has one f electron localized at each U site, while a localized f(2) configuration of the U ion is found for UPd (3). It is predicted that, upon application of a pressure of 25 GPa, UPd (3) will acquire the f(1) configuration and possibly exhibit heavy-fermion behavior. We find that UAu (3) is characterized by the same mixed localized-delocalized f-electron manifold as UPd (3).     

Metamagnetic phase transition of the antiferromagnetic Heisenberg icosahedron

The observation of hysteresis effects in single molecule magnets like Mn12-acetate has initiated ideas of future applications in storage technology. The appearance of a hysteresis loop in such compounds is an outcome of their magnetic anisotropy. In this Letter we report that magnetic hysteresis occurs in a spin system without any anisotropy, specifically where spins mounted on the vertices of an icosahedron are coupled by antiferromagnetic isotropic nearest-neighbor Heisenberg interaction giving rise to geometric frustration. At T = 0 this system undergoes a first-order metamagnetic phase transition at a critical field Bc between two distinct families of ground state configurations. The metastable phase of the system is characterized by a temperature and field dependent survival probability distribution.     

Metamagnetic transition and magnetocaloric effect in antiferromagnetic TbPdAl compound

Magnetic properties and the magnetocaloric effect of the compound TbPdAl are investigated. The compound exhibits a weak antiferromagnetic (AFM) coupling, and undergoes two successive AFM transitions at T_N=43 K and T_t=22 K. A field-induced metamagnetic transition from AFM to ferromagnetic (FM) state is observed below T_N, and a small magnetic field can destroy the AFM structure of TbPdAl, inducing an FM-like state. The maximal value of magnetic entropy change is −11.4 J/kg K with a refrigerant capacity of 350 J/kg around T_N for a field change of 0-5 T. Good magnetocaloric properties of TbPdAl result from the high saturation magnetization caused by the field-induced AFM-FM transition.     

Metamagnetic transition in Na 0.85 CoO2 single crystals

We report the magnetization, specific heat, and transport measurements of a high quality Na(0.85)CoO2 single crystal in applied magnetic fields up to 14 T. At high temperatures, the system is in a paramagnetic phase. It undergoes a magnetic phase transition below approximately 20 K. For the field H||c, the measurement data of magnetization, specific heat, and magnetoresistance reveal a metamagnetic transition from an antiferromagnetic state to a quasiferromagnetic state at about 8 T at low temperatures. However, no transition is observed in the magnetization measurements up to 14 T for H perpendicular c. The low temperature magnetic phase diagram of Na(0.85)CoO2 is determined.     

3C-SiC高压相变的理论研究

基于GGA近似使用第一性原理方法对3C-SiC的ZB至NaCl相的高压相变过程进行了研究，得出中间过渡相的最高对称性为Imm2(而此前有研究认为是Cmm2和Pmm2)，激活焓计算值为0.647eV，与Catti等人的结果很接近.尽管如此，计算的相变压力为69GPa仍然比实验值100GPa小很多,可能是由于实验中的相转变具有较大的滞后性.对相变压力时两相的能带结构也作了计算和分析，可以得出相变过程除几何结构的重构之外还伴随着半导体—金属的电子转变，这对于实验上准确判断相变点有一定的指导意义. 关键词： 高压相变 第一性原理 3C-SiC 激活焓     

Effects of spin fluctuations on the paramagnetic susceptibility and metamagnetic transition in UPt3

The paramagnetic susceptibility for UPt₃ is calculated in the static gaussian statistics of spin fluctuations by using a realistic itinerant electron model. The magnetic field dependence of the magnetisation is also calculated and it is shown that the metamagnetic transition occurs at about 140 T.     

Phase transition of ZrN under pressure

A first principles constant pressure approach is carried out to probe the high-pressure behaviour of the rocksalt (RS) structured zirconium nitride (ZrN). The existence of first order reconstructive phase transition from the RS crystal to a CsCl-type crystal is, for the first time, established throughout the simulations. Upon decompression, the CsCl type phase converts back to the original RS structure by following the same transformation mechanism, suggesting a reversible phase transformation in ZrN. The RS-to-CsCl phase change is additionally considered through the thermodynamic theorem and projected to take place at around 225?GPa in experiments. The structural parameters and mechanical properties computed are found to be comparable with some of the previous findings. Additionally, we investigate the response of ZrN to uniaxial compression and tension stresses. The uniaxial stresses initially lead to a tetragonal modification of the simulation box having an I4/mmm symmetry and subsequently structural failure that is expected to occurs at about ?10 and 15?GPa in experiments.     

Structural phase transition in Bi2Te3 under high pressure

Structural change in Bi₂Te₃ under high pressure up to 16.6 GPa has been studied by powder x-ray diffraction. We observed two times of phase transitions at room temperature at the pressures of 8 and 14 GPa, respectively. According to our preliminary result on electrical resistance, it is reasonable to suppose that superconducting transition with T _c =2.8 K at the pressures of 10.2 GPa is observed in phase II. On the other hand, we found anomalies of the pressure dependences of lattice parameters and volume at around 2 GPa, which probably means the change in electrical structure on the Fermi surface.     

Anisotropic superconductivity in UPt3

A consistent picture of conventional superconductivity in UPt₃ is presented which explains qualitatively the gap anisotropy, the dependence of T_c on crystal perfection, the low value of the specific heat discontinuity at T_c and the induced magnetic form factor. The model obtained is based on results of a local density band calculation for UPt₃ which are in excellent agreement with photoemission experiments and on estimates of the strength and anisotropy of the electron-phonon interaction. The key feature is anisotropy of the superconducting energy gap which arises from the variation of the electronic mass on the Fermi surface.     

Metal-insulator transition of solid halogens under pressure

Abstract

The band structure of solid bromine and chlorine have been calculated at different pressures. Our calculations predict that there is a closure of the gap in the direction perpendicular to the molecular planes at pressures around 150, 330 and 670 kbar for I₂, Br₂ and Cl₂ respectively.