Structural phase transitions in yttrium under ultrahigh pressures

X-ray diffraction studies were carried out on the rare earth metal yttrium up to 177?GPa in a diamond anvil cell at room temperature. Yttrium was compressed to 37% of its initial volume at the highest pressure. The rare earth crystal structure sequence hcp?→?Sm?type?→?dhcp?→?mixed(dhcp?+?fcc)?→?distorted fcc (dfcc) is observed in yttrium below 50?GPa. The dfcc (hR24) phase has been observed to persist in the pressure range of 50-95?GPa. A structural transition from dfcc to a low symmetry phase has been observed in yttrium at 99?±?4?GPa with a volume change of -?2.6%. This low symmetry phase has been identified as a monoclinic C2/m phase, which has also been observed in other rare earth elements under high pressures. The appearance of this low symmetry monoclinic phase in yttrium shows that its electronic structure under extreme conditions resembles that of heavy rare earth metals, with a significant increase in d-band character of the valence electrons and possibly some f-electron states near the Fermi level.     

Electronic structure of La (0001) thin films on W (110) studied by photoemission spectroscopy and first principle calculations

Surface states that have a dz2 symmetry around the center of the surface Brillouin zone(BZ)have been regarded common in closely-packed surfaces of rare-earth metals.In this work,we report the electronic structure of dhcp La(0001)thin films by ultrahigh energy resolution angle-resolved photoemission spectroscopy(ARPES)and first principle calculations.Our first principle analysis is based on the many-body approach,therefore,density function theory(DFT)combined with dynamic mean-field theory(DMFT).The experimentally observed Fermi surface topology and band structure close to the Fermi energy qualitatively agree with first principle calculations when using a renormalization factor of between 2 and 3 for the DFT bands.Photon energy dependent ARPES measurements revealed clear kZ dependence for the hole-like band around the BZ center,previously regarded as a surface state.The obtained ARPES results and theoretical calculations suggest that the major bands of dhcp La(0001)near the Fermi level originate from the bulk La 5d orbits as opposed to originating from the surface states.     

Reconstructive structural phase transitions in dense Mg

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.     

Band structure and Fermi surfaces of alternate structural phases of Co and Rh

In this work, first-principles DFT scalar-relativistic calculations using the GGA functionals were performed to study the equilibrium properties of alternate structural phases of Co and Rh. The results show that cobalt orders ferromagnetically in the bcc, fcc and hcp phases, where the Co atoms carry magnetic moments of 1.80 μ_B, 1.71 μ_B and 1.69 μ_B, respectively. Rhodium is ferromagnetic only in the bcc phase where the Rh atoms carry a moment of 0.56 μ_B. The results yield evidence for the influence of the crystal symmetry in establishing ferromagnetic order in transition metals.     

A density functional theory study of H2S decomposition on the (1 1 1) surfaces of model Pd-alloys

In this work, we report density functional theory calculations exploring H₂S dissociation on the (1 1 1) surfaces of Pd, Cu, Ag, Au, and various bimetallic surfaces consisting of those metals. To understand the contributions of lattice strain and electronic ligand effects, the thermodynamics of each elementary dissociation step were explored on model bimetallic surfaces, including PdMPd sandwiches and Pd pseudomorphic overlayers, as well as strained Pd(1 1 1) surfaces and homogeneous Pd₃M alloys. Sulfuric (H₂S, SH, and S) adsorption energies were found to correlate very well with lattice constant, which can be explained by the strong correlation of the lattice constant with d-band center, Fermi energy, and density of states at the Fermi level for strained Pd(1 1 1) surfaces. Compressing the Pd lattice shifts the d-band center away from the Fermi level, lowers the Fermi energy, and reduces the density of d-states at the Fermi level. All three effects likely contribute to the destabilization of sulfuric adsorption on Pd alloys. Introducing ligand effects was found to alter the distribution of the d-states and shift the Fermi level, which eliminates the correlation of the d-band center with the density of states at the Fermi level and the Fermi energy. As a result, the d-band center by itself is a poor metric of the H₂S reaction energetics for bimetallic surfaces. Furthermore, combining strain with ligand effects was found to lead to unpredictable alterations of the d-band. Therefore, adsorption of H₂S, SH, and S on PdMPd surfaces do not accurately predict adsorption on Pd₃M surfaces.     

Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure with GGA and GGA+U

The stability of the ferromagnetic state in Fe, Co, and Ni metals under high pressure is investigated using generalized gradient approximation (GGA) and GGA+U within the density functional theory (DFT). It is found that the ferromagnetic state under pressure is very different for Fe, Co, and Ni metals, and is closely associated with the crystal structure. In the case of Fe, a ferromagnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at pressure around 12 and 115 GPa for GGA and GGA+U, respectively. For Co, the phase transition from a ferromagnetic hcp to a nonmagnetic fcc is found around 107 GPa for GGA. In contrast to Fe and Co, a ferromagnetic fcc state in Ni is maintained even at 200 GPa. The calculated results suggest that the suppression of ferromagnetism in Fe, Co, and Ni is due to pressure-induced decrease of the density of state at the Fermi level.     

Search for polytipic structures of gadolinium

Abstract

The trivalent rare-earth element gadolinium has been studied up to 8 GPa and 700°C by energy-dispersive synchrotron x-ray diffraction. Except for the known crystal structures of hcp, Sm-type, and dhcp, no long-period polytypes have been observed. It is found that the hcp structure transforms directly to the dhcp structure with increasing pressure at high temperatures.     

The interplay between the surface band structure and possible surface reconstructions of Mo(112)

The experimental band structure of Mo(112) and the effects by temperature and adsorbate are presented. A surface resonance, identified as crossing the Fermi level at about 1/3 from to of surface Brillouin zone, was observed to be very sensitive to both contamination and temperature. We find evidence of adsorbate and temperature induced reconstruction of the Mo(112) surface. Examination of low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) data provides evidence for an adsorbate induced reconstruction of the Mo(112) surface with periodicities consistent with the Fermi level crossing of the surface resonance. The reconstruction is found to occur at coverages as low as 0.03 Langmuirs of oxygen or carbon. The reconstruction and/or adsorbate affects the density of states and bands near the Fermi level of a ₁ symmetry. Received 3 March 1999 and Received in final form 1 October 1999     

Ultraviolet photoelectron spectroscopy of Pd-Si glasses

In order to determine systematic changes in the density of states with alloy composition, photoelectron spectra at hv=21.2 eV were measured for several amorphous alloys based on the well-known Pd-Si glass system. Three binary alloys with 15, 20, and 25 at. % Si, two ternaries, Pd₈₀ Si₁₇ Cu₃ and Pd₈₀ Si₁₄ Cu₆, and polycrystalline Pd were analyzed. Compared to Pd, both the density of states at the Fermi energy and the d-band width are reduced in the glasses. The d-bands display an overall shift of 0.4 eV over the range of alloy compositions studied. Partial agreement with recent density of states calculations was obtained.     

单轴应变驱动铁bcc—hcp相转变的微观模拟

用分子动力学方法模拟了沿〈001〉晶向应变加载和卸载情况下单晶铁中体心立方(bcc)与六方密排(hcp)结构的相互转变,分析了相变的可逆性和微结构演化特征.微观应力的变化显示样品具有超弹性性质,而温度变化表明在相变和逆相变过程中均出现放热现象.相变起始于爆发式均匀形核,晶核由块状颗粒迅速生长为沿{011}晶面的片状分层结构; 而卸载逆相变则从形核开始就呈现片状形态,且相界面晶面指数与加载相变完全一致,表现出形态记忆效应.在两hcp晶核生长的交界面易形成面心立方(fcc)堆垛层错. fcc通过在hcp晶粒内     

Theory of the crystal structures of cerium and the light actinides

First-principles theory, based on the density-functional approach, is used to study the crystal structures of Ce and the light actinides (Th-Pu) at low temperatures as a function of hydrostatic pressure. Calculated ground-state properties, such as crystal structure, atomic volume and bulk modulus, are shown to be very well described within this theory. We present the following pressureinduced phase transitions: Ce, fcc -> bct -> hcp; Th, fcc -> bct -> hcp; Pa, bct -> alphaU bct -> hcp; U, alpha-U -> bct -> bcc; Np, alpha-Np -> beta-Np -> bcc; Pu, alpha-Pu -> alphaNp -> beta-Np -> bcc. We explain the occurrence of low-symmetry (complex) structures in these metals as a consequence of a symmetry-breaking mechanism that shows similarities to a Peierls distortion. The ultimate high-pressure phases are well accounted for in a canonical model for the f bands for these metals.     

Die Temperaturabhängigkeit des Halleffektes von Palladium und Silber und ihre Beeinflussung durch Zusatzmetalle im Temperaturbereich von 50° bis 300°K

Hall effect measurements in the temperature range between 50 and 300°K are presented for Pd-alloys with Rh, Ag, Ti, Fe and Ag-alloys with Cd, In, Sn, Sb, Mg, Li and for the pure metals Pd and Ag too. They are compared with former measurements by other authors. Using the two band model for the Pd-alloys and Zimans eight cone model for the Ag-alloys the temperature dependence of the Hall constant is connected with a temperature dependent anisotropy of the relaxation time. For the Pd-alloys we use the free electron approximation for the s-electrons, which are the main current carriers. Since the s-band is coupled with the nearly occupied d-band by scattering processes, the relaxation time for the s-electrons may get anisotropic. This effect is stronger the lower the temperature. An anisotropic relaxation time may occur for the Ag-alloys too caused by large distortions of the Fermi surface towards the Brillouin zone faces.     

Evolution with composition of the d-band density of states at the Fermi level in highly spin polarized Co1-xFexS2

Highly spin polarized (SP) and half-metallic ferromagnetic systems are of considerable current interest and of potential importance for spintronic applications. Recent work has demonstrated that Co1-xFexS2 is a highly polarized ferromagnet (FM) where the spin polarization can be tuned by alloy composition. Using 59Co FM-NMR as a probe, we have measured the low-temperature spin relaxation in this system in magnetic fields from 0 to 1.0 T for 0相似文献   

Surface bands of the (001) surface of molybdenum

The electronic structure of the ideal (001) surface of Mo is calculated using a parametrized linear combination of atomic orbitals. Surface states and resonances are identified along the high symmetry directions of the two dimensional Brillouin zone. The local density of states near the surface is presented and the main modifications due to the surface states are discussed. Significant surface features are found in the range 0–0.1 Ryd below the Fermi energy in agreement with the experimental findings.     

Direct observation of the multisheet Fermi surface in the strongly correlated transition metal compound ZrZn2

The existence of flat areas of a Fermi surface (FS), predicted by electronic structure calculations and used in models of both magnetically mediated and phonon-mediated Fulde-Ferrell-Larkin-Ovchinnikov superconducting states, is reported in the paramagnetic phase of the ferromagnetic superconductor ZrZn2 using positron annihilation. The strongly mass-renormalized FS sheet, dominating the Fermi level density of states, is seen for the first time. The delocalization of the magnetization is studied using measured and calculated magnetic Compton profiles.     

Magnetic 4d systems studied by implanted ions

By application of the perturbed -ray distribution method following heavy-ion reactions and recoil implantation techniques, we have found an experimental way of producing and investigating magnetic 4d states in metals. Strong 4d magnetism has been found for 4d ions in alkali metal hosts and in Pd hosts. In alkali metals, 4d ions reflect the phenomena of well-defined ionic ground states, orbital magnetism, mixed valence, and crystal field splittings smaller than theLS coupling. Magnetic 4d states in alkali metals cannot be described by one-electron approaches based on Anderson-type models, but requires an analysis in terms of many electron ionic configurations exhibiting basic features common to the physics of stable and unstable f stales in metals. In contrast, the local moment formation of 4d and 3d ions in Pd is governed by inter-atomic interactions of the magnetic d states with host d-band electrons, giving rise to spin magnetic behavior of the 4d impurity and to strong spin polarizations of the 4d electrons of the Pd host. Thus, the magnetism and electronic structure of 4d ions in metals exhibit qualitative differences in alkali metal hosts compared to Pd. The existence of magnetic 4d systems strongly depends on the 4d ion species and the host matrix, and on spin fluctuation rates or the corresponding Kondo temperatures. The results can be directly compared to theoretical work and also to the magnetic behavior of 3d ions in sp metal hosts and in hosts with d-band electrons.     

一种由自由电子能带模型计算费米能级的方法

对面心立方（fcc)、体心立方（bcc)和六角密堆积（hcp)三种不同结构的晶体,在假设它们的原胞中包含8个价电子并将价电子近似为自由电子的情况下,采用“自由电子气理论”和“自由电子能带模型”,研究其根据费米球确定的费米能级EF与根据自由电子能带模型计算的平均键能Em。研究结果表明,由自由电子能带模型计算所得3种不同结构晶体（因而电子密度也不一样）的平均键能Em等于各自自由电子系统的费米能级EF。平均键能Em是我们在异质结带阶理论计算中建议的一种参考能级,研究结果在深化对平均键能Em物理实质认识的同时,提供了一种借助于自由电子能带模型计算自由电子系统费米能级EF的新方法。     

Importance of shear in the bcc-to-hcp transformation in iron

Iron shows a pressure-induced martensitic phase transformation from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase at approximately 13 GPa. The exact transformation pressure (TP) and pathway are not known. Here we present a multiscale model containing a quantum-mechanics-based multiwell energy function accounting for the bcc and hcp phases of Fe and a construction of kinematically compatible and equilibrated mixed phases. This model suggests that shear stresses have a significant influence on the bcc<-->hcp transformation. In particular, the presence of modest shear accounts for the scatter in measured TPs. The formation of mixed phases also provides an explanation for the observed hysteresis in TP.     

Angle-resolved photoemission from Fe(110): Determination of E()

Using angle-resolved photoemission spectroscopy utilizing polarized synchrotron radiation with a clean Fe(110) sample, we identified each of the Σ₁-, Σ₃- and Σ₄-band peaks with certainty using symmetry selection rules. We also determined energy band dispersion along the γ-Σ-N direction in the bulk Brillouin zone assuming direct transitions. There are small discrepancies between the observed bands and recent ground-state band calculations possibly due to Coulomb correlation effects. A surface state with odd symmetry about the [001] crystal direction and a binding energy of 0.15 eV at γ in the surface Brillouin zone was observed. Our results show that the ground-state calculations of ferromagnetic iron based on the local exchange correlation potential are basically in agreement with experimental dispersion relationship measurements.     

Bilayer twisting as a mean to isolate connected flat bands in a kagome lattice through Wigner crystallization

The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals(vd W)-bounded two-dimensional(2 D) materials has attracted much attention, because the reduction of Brillouin zone will eventually lead to a diminishing kinetic energy. Alternatively, one may start with a 2 D kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other(dispersive)bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vd W potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the(connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.