First-Principles Calculations of Electronic Structure and Structural Properties for MoV, MoNb, and MoTa

2000 ◽  
Vol 646 ◽  
Author(s):  
R. de Coss ◽  
A. Aguayo ◽  
G. Murrieta
Keyword(s):  
Electronic Structure ◽  
Melting Point ◽  
Bulk Modulus ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Full Potential ◽  
First Principles Calculations ◽  
Augmented Plane Wave ◽  
Linearized Augmented Plane Wave ◽  
Structure Calculations

ABSTRACTFirst-principles total-energy electronic structure calculations based on the full-potential linearized augmented plane wave (LAPW) method have been used to study the electronic and elastic properties of MoV, MoNb, and MoTa with the B2 (CsCl) estructure. From the calculated values for the bulk modulus we have determined the melting temperature using an empirical correlation. The chemical bond and the electronic structure around the Fermi level are analyzed. In particular, we found that MoTa which have the experimental determined highest melting point of the studied materials, present the largest bulk modulus and the highest degree of covalence bonding of these intermetallic compounds.

First-principles calculations of electronic and magnetic properties of XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) compounds

2019 ◽  
Vol 33 (18) ◽  
pp. 1950199
Author(s):  
Zeshan Zada ◽  
A. Laref ◽  
G. Murtaza ◽  
Aurang Zeb ◽  
A. Yar
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Full Potential ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Spin Configuration ◽  
Augmented Plane Wave ◽  
Electronic And Magnetic Properties ◽  
Magnetic Stability ◽  
Linearized Augmented Plane Wave

We have examined the magnetic stability; antiferromagnetic (AFM) ordering; electronic and magnetic properties of composition XMn2Y2 (X = Ca, Sr; Y = Sb, Bi) using framework of full-potential linearized augmented plane wave (FP-LAPW) method within generalized gradient (PBE-GGA) approximations in AFM phase. We have specified that AFM state is most suitable for these compounds as compared to other configurations at their relaxed lattice parameters. An AFM spin configuration of Mn atoms is shown to be impressive state for these compounds. Based on its electronic properties, these compounds have a metallic nature in Paramagnetic (PM) but in AFM phase it shows different nature from PM phase. From a suitable phase, it has been cleared that both Mn atoms well-adjusted antiferromagnetically.

Site-by-Site Electronic Structure Analysis of Al-Containing Complex Compounds Using Channeling EELS and First Principles Calculations

2007 ◽  
Vol 561-565 ◽  
pp. 2091-2094
Author(s):  
Kazuyoshi Tatsumi ◽  
Yu Yamamoto ◽  
Shunsuke Muto
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Complex Compounds ◽  
Oxide Ceramics ◽  
First Principles Calculations ◽  
Spectral Difference ◽  
Curve Resolution ◽  
Structure Calculations

Al K ELNES of oxide ceramics, which show reverse spinel and garnet structures containing two types of Al sites, are investigated site-selectively using TEM-EELS under electron channeling conditions. We applied a self-modeling curve resolution (SMCR) technique to separate a set of experimental spectra into individual spectra of individual atomic sites. The refined spectra after SMCR were in consistent with the theoretical spectra obtained by the first principles electronic structure calculations. The spectral difference of the six-coordinated aluminum between the two materials was discussed in terms of the cationic coordination.

Mechanical and Electronic Properties of P42/mnm Silicon Carbides

2016 ◽  
Vol 71 (5) ◽  
pp. 387-396 ◽  
Author(s):  
Quan Zhang ◽  
Qun Wei ◽  
Haiyan Yan ◽  
Qingyang Fan ◽  
Xuanmin Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Silicon Carbides ◽  
Structure Calculations

AbstractTwo new phases of Si8C4 and Si4C8 with the P42/mnm symmetry are proposed. Using first principles calculations based on density functional theory, the structural, elastic, and electronic properties of Si8C4 and Si4C8 are studied systematically. Both Si8C4 and Si4C8 are proved to be mechanically and dynamically stable. The elastic anisotropies of Si8C4 and Si4C8 are studied in detail. Electronic structure calculations show that Si8C4 and Si4C8 are indirect semiconductors with the band gap of 0.74 and 0.15 eV, respectively.

First Principles Calculation of Oxygen Ordering in YBa2Cu3O7-y

1990 ◽  
Vol 193 ◽  
Author(s):  
P. A. Sterne ◽  
L. T. Wille
Keyword(s):  
Phase Diagram ◽  
Electronic Structure ◽  
First Principles ◽  
Effective Interaction ◽  
Electronic Structure Calculations ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Oxygen Ordering ◽  
Total Energies ◽  
Structure Calculations

ABSTRACTWe have performed a number of first principles electronic structure calculations for YBa 2Cu 3O7_y with different oxygen orderings and concentrations. The resulting total energies have been used to assess the applicability of some of the proposed models for oxygen ordering in this system. We find that the results are consistent with an Ising-like model with asymmetric next-neighbor interactions between oxygen sites. We determine effective interaction parameters from the first principles calculations and use them to compute the phase diagram for the system, which is in excellent agreement with experiment for the tetragonal-orthorhombic I transition.

Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds

2005 ◽  
Vol 893 ◽  
Author(s):  
John Wills ◽  
Raquel Lizarraga ◽  
John J. Joyce ◽  
Tomasz Durakiewicz ◽  
John L. Sarrao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Properties ◽  
Electron Correlation ◽  
First Principles ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Level Model ◽  
Electronic And Structural Properties ◽  
Structure Calculations

AbstractThe 5f electronic states in elemental Pu and Pu compounds exhibit elements of both itinerant and localized behavior. Several first-principles calculations have been presented to describe this balance, differing in the manner in which electron correlation is included in the calculation. This paper describes a calculations performed with the Mixed Level Model (MLM), presenting calculated results for the two Pu compounds, PuRhGa5 and PuCoGa5. The MLM results are compared with other calculations and the differences discussed.

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