This document 1 gives a detailed account of the terms used in the computation of the ground state mean field and the ground state correlations. While the general approach to this description is given in a separate paper (nucl-th/9802029) we give here the explicite expressions used.
We calculate the charge form factor and the longitudinal structure function for 16O and compare with the available experimental data, up to a momentum transfer of 4 fm(-1). The ground-state correlations are generated using the coupled-cluster [ exp(S)] method, together with the realistic v18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.
Ultraviolet-photoemission (UPS) measurements and supporting specific-heat, thermal-expansion, resistivity and magnetic-moment measurements are reported for the magnetic shape-memory alloy Ni2MnGa over the temperature range 100 K < T < 250 K. All measurements detect clear signatures of the premartensitic transition (TPM ∼ 247 K) and the martensitic transition (TM ∼ 196 K). Temperature-dependent UPS shows a dramatic depletion of states (pseudogap) at TPM located 0.3 eV below the Fermi energy. First-principles electronic structure calculations show that the peak observed at 0.3 eV in the UPS spectra for T > TPM is due to the Ni-d minority-spin electrons. Below TM this peak disappears, resulting in an enhanced density of states at energies around 0.8 eV. This enhancement reflects Ni-d and Mn-d electronic contributions to the majority-spin density of states and is accompanied by significant reconstruction of the Fermi surface. [5] as a system undergoing a martensitic transition (MT) in its ferromagnetic phase (T C ∼ 380 K) with little magnetic hysteresis. In the last decade research on these alloys has focused on the structural and magnetic characterization and on their shape-memory applications [6]. First-principles calculations [7,8] and measurements on shape-memory alloys [9,10,11,12] indicate the driving role of the electronic structure and its relation to the lattice dynamics.The lattice dynamics of Ni 2 MnGa has been investigated from ultrasonic measurements [13] and neutron diffraction experiments [14,15,16]. It was found that the transverse TA 2 phonon branch exhibits pronounced softening at 1/3 of the zone boundary on decreasing the temperature, and this softening was described as a Bain distortion in the context of the Wechler, Lieberman, and Read theory of martensite formation [17]. In similar structural shape-memory alloys InTl [9], AuZn [10] and NiAl [11], this softening is associated with nesting features of the Fermi surface [8]. Below a certain temperature, there is a freezing of the displacements associated with this soft phonon so that a micro-modulated phase forms, which is described as a periodic distortion of the parent cubic phase [14]. In Ni 2 MnGa, the premartensitic phase develops with little or no thermal hysteresis and is driven by a magnetoelastic coupling [18]. On further cooling, Ni 2 MnGa transforms to an approximately fivelayered quasi-tetragonal martensitic structure. The lowtemperature phase is incommensurate [14] with a period (0.43,0.43,0) and exhibits well-defined phasons best characterized as charge-density wave (CDW) excitations [16].In this paper we study the role of conduction electrons in the two-step MT in Ni 2 MnGa using photoemission spectroscopy and thermodynamic measurements. LEED and X-ray diffraction Laue measurements show the quality of our sample is appropriate for high-resolution photoemission spectroscopy. Ultraviolet photoemission (UPS) measurements show the opening of a pseudogap at 0.3 eV below the Fermi energy at the MT and provide further evidence that the Fer...
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p bands. Our study reveals the conjectured complex Fermi surface structure near the L points showing topological changes in the bands from disconnected pockets, to open tubes, and then to cuboids as the binding energy increases, resolving lingering issues about the electronic structure. The chemical potential at the crystal surface is found to be 0.5 eV below the gap, corresponding to a carrier density of p=1.14 × 10(21) cm(-3) or 7.2 × 10(-2) holes per unit cell. At a temperature below the cubic-rhombohedral structural transition a small shift in spectral energy of the valance band is found, in agreement with model predictions.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.