Structural, Mechanical and Magneto-Electronic Properties of the Ternary Sodium Palladium and Platinum Oxides

2015 ◽  
Vol 70 (10) ◽  
pp. 815-822 ◽  
Author(s):  
Saima Sadiq ◽  
Zahid Ali ◽  
Iftikhar Ahmad ◽  
Imad Khan ◽  
Gul Rehman ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Magnetic Susceptibility ◽  
Chemical Bond ◽  
Magnetic Phase ◽  
Structural Parameters ◽  
Electronic Band ◽  
Platinum Oxides ◽  
State Splitting ◽  
Densities Of States ◽  
Electronic Band Structures

AbstractTernary palladium and platinum oxides NaPd3O4 and NaPt3O4 are studied theoretically using DFT. The calculated structural parameters and geometry are found consistent with the experiments. The mechanical properties analysis show that both compounds are elastically stable; anisotropic and reveal the ductile nature. Electronic cloud explain that the chemical bond between Na and Pd/Pt is ionic, whereas between O and Pd/Pt is covalent. The electronic band structures and densities of states demonstrate that these compounds are metals. The d-state splitting explains the origin of the electronic behaviour of these oxides. The optimised magnetic phase energies and magnetic susceptibility confirm that these oxides are paramagnetic metals.

First Principles Study of Elastic Properties, Mechanical Properties and Electronic Band Structures of LiGaO2 Phases

2021 ◽  
Vol 223 (1) ◽  
pp. 68-80
Author(s):  
Thanit Saisopa ◽  
Chakrit Nualchimplee ◽  
Yuttakarn Rattanachai ◽  
Kompichit Seehamart ◽  
Isara Kotutha ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Band Structures ◽  
Electronic Band ◽  
First Principles Study ◽  
Electronic Band Structures

ELECTRONIC BAND STRUCTURES OF ANTIFERROMAGNETIC ORDERED ALLOY FePt3

1993 ◽  
Vol 07 (01n03) ◽  
pp. 765-769 ◽  
Author(s):  
T. SUDA ◽  
M. SHIRAI ◽  
K. MOTIZUKI
Keyword(s):  
Energy Splitting ◽  
Band Structures ◽  
Electronic Band ◽  
Augmented Plane Wave ◽  
Conduction Bands ◽  
Densities Of States ◽  
Self Consistent ◽  
The Difference ◽  
Electronic Band Structures ◽  
Type Crystal

The electronic band structures of an ordered alloy FePt3, having the Cu3Au-type crystal structure, are calculated by using a self-consistent augmented plane wave (APW) method for both non-magnetic (NM) and antiferromagnetic (AF) states. For the NM state, the conduction bands near the Fermi level are hybridized bands which are mainly composed of Fe 3d and Pt 5d orbitals. The Fermi surface shows clearly the nesting feature for the wavevector Q=(π/a, π/a, 0), which would be responsible for the stabilization of the observed AF structure. For the AF state, a large energy splitting of about 4 eV between the spin-up and spin-down bands is found for only Fe 3d states. The magnetic moment at Fe sites is obtained as 3.3µB/Fe, which agrees well with the observed value of 3.3µB/Fe. By comparing the joint densities of states, the difference in optical spectra between the NM and the AF states is clarified.

Structural, electronic, elastic, thermodynamic and phonon properties of LaX (X = Cd, Hg and Zn) compounds in the B2 phase

2016 ◽  
Vol 30 (24) ◽  
pp. 1650169 ◽  
Author(s):  
Osman Örnek ◽  
Nihat Arıkan
Keyword(s):  
Density Functional ◽  
Phonon Dispersion ◽  
Band Structures ◽  
Pressure Derivative ◽  
Electronic Band ◽  
Lattice Constants ◽  
Density Functional Perturbation Theory ◽  
Densities Of States ◽  
Electronic Band Structures ◽  
Phonon Properties

The ab initio computations have been performed to examine the structural, elastic, electronic and phonon properties of cubic [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] compounds in the [Formula: see text] phase. The optimized lattice constants, bulk modulus, and its pressure derivative and elastic constants are evaluated and compared with available data. Electronic band structures and total and partial densities of states (DOS) have been derived for [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] compounds. The electronic band structures show metallic character; the conductivity is mostly governed by [Formula: see text]-[Formula: see text] states for three compounds. Phonon-dispersion curves have been obtained using the first-principle linear-response approach of the density-functional perturbation theory. The specific heat capacity at a constant volume [Formula: see text] of [Formula: see text] [Formula: see text], [Formula: see text] and [Formula: see text] compounds are calculated and discussed.

Ab initio investigations of structural and electronic properties of AlSc3

2014 ◽  
Vol 03 (04) ◽  
pp. 1450019 ◽  
Author(s):  
K. L. Galav ◽  
K. B. Joshi
Keyword(s):  
Experimental Data ◽  
Electronic Properties ◽  
Density Functional ◽  
Structural Parameters ◽  
Electronic Band ◽  
Functional Theory ◽  
Lattice Constants ◽  
Structural And Electronic Properties ◽  
Murnaghan Equation ◽  
Electronic Band Structures

In this paper, structural and electronic properties of L12 and D019- AlSc 3 are presented. Calculations are performed applying crystalline orbital program within the framework of density functional theory. The exchange and correlation are treated following the Perdew–Becke–Ernzerhof ansatz. Other Al – Sc intermetallic compounds and polymorphs of Al 3 Sc , Al 2 Sc and AlSc are also investigated. The total energy calculations are coupled with the Murnaghan equation of state to determine lattice constants and bulk moduli. The data for D019- AlSc 3 are provided while deduced structural parameters for other materials are compared with the available results. Current results are reasonably in agreement with the experimental data and other reported calculations. Electronic band structures of a few Al – Sc compounds are studied with a view to examine effect of Al concentration on the formation of bands and bonds in the Al – Sc system.

Electronic Structure of Wide-Band-Gap Chalcopyrites

1992 ◽  
Vol 281 ◽  
Author(s):  
A. Petukhov ◽  
W. R. L. Lambrecht ◽  
B. Segall
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Structural Parameters ◽  
Wide Band ◽  
Orbital Method ◽  
Wide Band Gap ◽  
Electronic Band ◽  
Lattice Constants ◽  
Cohesive Energies ◽  
Electronic Band Structures

ABSTRACTElectronic band structures, equilibrium lattice constants and structural parameters, cohesive energies, and bulk moduli calculated by means of the linear-muffin-tin orbital method are presented for BeSiN2, MgSiN2 and MgSiP2 chalcopyrites. The relationships of these compounds to the “parent” III-V compounds are clarified.

MAGNETIC PROPERTIES OF PSEUDO-BINARY Mn1−xFexSn2 ALLOYS

1993 ◽  
Vol 07 (01n03) ◽  
pp. 867-870 ◽  
Author(s):  
H. SHIRAISHI ◽  
T. HORI ◽  
Y. YAMAGUCHI ◽  
S. FUNAHASHI ◽  
K. KANEMATSU
Keyword(s):  
Field Theory ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
High Temperature ◽  
Magnetic Structure ◽  
Magnetic Phase ◽  
Magnetic Phase Diagram ◽  
Molecular Field ◽  
Magnetic Phases

The magnetic susceptibility measurements have been made on antiferromagnetic compounds Mn1–xFexSn2 and the magnetic phase diagram was illustrated. The high temperature magnetic phases I and III, major phases, were analyzed on the basis of molecular field theory and explained the change of magnetic structure I⇌III occured at x≈0.8.

Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

2021 ◽  
Vol 575 (1) ◽  
pp. 11-17
Author(s):  
S. Krylova ◽  
I. Gudim ◽  
A. Aleksandrovsky ◽  
A. Vtyurin ◽  
A. Krylov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

Changes of Selected Structural and Mechanical Properties of the Strzelin Granites As Induced By Thermal Loads / Wpływ Obciążeń Termicznych Na Zmiany Niektórych Strukturalnych I Mechanicznych Właściwości Granitów Strzelińskich

2012 ◽  
Vol 57 (4) ◽  
pp. 951-974 ◽  
Author(s):  
Andrzej Nowakowski ◽  
Mariusz Młynarczuk
Keyword(s):  
Mechanical Properties ◽  
Nuclear Waste ◽  
Structural Changes ◽  
Structural Parameters ◽  
Total Porosity ◽  
Fracture Network ◽  
Qualitative Description ◽  
Temperature Changes ◽  
Heating And Cooling ◽  
Waste Repositories

Abstract Temperature is one of the basic factors influencing physical and structural properties of rocks. A quantitative and qualitative description of this influence becomes essential in underground construction and, in particular, in the construction of various underground storage facilities, including nuclear waste repositories. The present paper discusses the effects of temperature changes on selected mechanical and structural parameters of the Strzelin granites. Its authors focused on analyzing the changes of granite properties that accompany rapid temperature changes, for temperatures lower than 573ºC, which is the value at which the β - α phase transition in quartz occurs. Some of the criteria for selecting the temperature range were the results of measurements carried out at nuclear waste repositories. It was demonstrated that, as a result of the adopted procedure of heating and cooling of samples, the examined rock starts to reveal measurable structural changes, which, in turn, induces vital changes of its selected mechanical properties. In particular, it was shown that one of the quantities describing the structure of the rock - namely, the fracture network - grew significantly. As a consequence, vital changes could be observed in the following physical quantities characterizing the rock: primary wave velocity (vp), permeability coefficient (k), total porosity (n) and fracture porosity (η), limit of compressive strength (Rσ1) and the accompanying deformation (Rε1), Young’s modulus (E), and Poisson’s ratio (ν).

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