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Total energy and band structure of the 3d, 4d, and 5d metals.
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In this paper, the authors performed total energy calculations by the scalar-relativistic augmented plane wave method in the local density and muffin-tin approximations for all 3D, 4d, and 5d transition metals in the fcc and bcc structures.Abstract:
We performed total-energy calculations by the scalar-relativistic augmented-plane-wave method in the local-density and muffin-tin approximations for all 3d, 4d, and 5d transition metals in the fcc and bcc structures. These calculations predict the correct equilibrium structure and give good agreement with experiment and other calculations for lattice constants and bulk moduli.read more
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Synthesis of hexagonal close-packed gold nanostructures
Xiao Huang,Shaozhou Li,Yizhong Huang,Shixin Wu,Xiaozhu Zhou,Shuzhou Li,Chee Lip Gan,Freddy Yin Chiang Boey,Chad A. Mirkin,Hua Zhang +9 more
TL;DR: This report reports the first in situ synthesis of dispersible hcp Au square sheets on graphene oxide sheets, which exhibit an edge length of 200-500 nm and a thickness of ~ 2.4 nm (~ 16 Au atomic layers).
Journal ArticleDOI
Charge-Redistribution-Enhanced Nanocrystalline Ru@IrOx Electrocatalysts for Oxygen Evolution in Acidic Media
Jieqiong Shan,Chunxian Guo,Yihan Zhu,Shuangming Chen,Li Song,Mietek Jaroniec,Yao Zheng,Shi-Zhang Qiao +7 more
TL;DR: In this article, the authors report a rational design strategy for the fabrication of a heterostructured OER electrocatalyst (Ru@IrOx) that has unique physicochemical properties and in which a strong charge redistribution exists between a highly strained ruthenium core and a partially oxidized iridium shell across the metal-metal oxide heterojunction.
Journal ArticleDOI
Work functions of elements expressed in terms of the Fermi energy and the density of free electrons
TL;DR: In this article, a new formula for calculation of the work functions of elements has been derived, where is the electron density parameter expressed in units of the Bohr radius, is the Fermi energy and is an empirical constant (for the alkali metals, Ca, Sr, Ba, Ra and Tl).
Journal ArticleDOI
Composition and operation of hydrogen-selective amorphous alloy membranes
TL;DR: A critical review of amorphous alloys, their manufacture and properties, and compare them with other types of membrane reactors is provided in this paper, where economic and operational considerations are discussed in detail.
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The Slater-Koster tight-binding method: a computationally efficient and accurate approach
TL;DR: The Slater-Koster (SK) tight-binding (TB) method as discussed by the authors can accurately account for both the band structure and total energy of a given system, and is transferable to other structures and provides the means for performing computationally demanding calculations of fairly large systems.
References
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Journal ArticleDOI
Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
TL;DR: In this article, a large portion of the data is consistent, to within reasonable uncertainties, with the Eulerian formulation of finite strain, in the BE2 form, which contains three parameters, of which two, K0 and K0′, are obtainable from single-crystal ultrasonic measurements, while the third, K 0″, may be found with the aid of shock wave data.
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Explicit local exchange-correlation potentials
Lars Hedin,Bengt I. Lundqvist +1 more
TL;DR: In this article, the Hohenberg-Kohn-Sham local density theory is explored in view of recent advances in the theory of the interacting electron gas, and the authors discuss and provide numerical data for the effective exchange-correlation potentials mu xc for ground state problems and Vxc for excitation spectra.
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A technique for relativistic spin-polarised calculations
D. D. Koelling,B. N. Harmon +1 more
TL;DR: In this paper, the spin-orbit interaction is included as a perturbation once the'relativistic' spin-polarised bands and wavefunctions have been obtained.
Journal ArticleDOI
Simplified method for calculating the energy of weakly interacting fragments
TL;DR: The method is applicable whenever the electron density of the coupled fragments does not deviate too markedly from a sum of isolated fragment densities and is particularly appropriate when full density-functional calculations are tractable for the isolated fragments but difficult for the coupled system.
Journal ArticleDOI
Ferromagnetic phases of bcc and fcc Fe, Co, and Ni.
TL;DR: It is found that magnetic moments can change discontinuously with volume and that there are ranges of coexistence for different magnetic phases.