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

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.

Download Full-text

Electronic and Magnetic Properties of Double Perovskites Nd2MgIrO6

Journal of Nepal Physical Society ◽

10.3126/jnphyssoc.v3i1.14442 ◽

2016 ◽

Vol 3 (1) ◽

pp. 50 ◽

Cited By ~ 1

Author(s):

Madhav Prasad Ghimire ◽

Gopi Chandra Kaphle ◽

R.K. Thapa

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Full Potential ◽

Double Perovskites ◽

Generalized Gradient ◽

Functional Theory ◽

Augmented Plane Wave ◽

Electronic And Magnetic Properties ◽

Strong Hybridization ◽

Linearized Augmented Plane Wave

We have studied the electronic and magnetic properties of double perovskites Nd2MgIrO6 by means of full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). For the exchange-correlation potential, generalized gradient approximation (GGA) has been used. Based on our DFT calculations, Nd2MgIrO6 is found to have an antiferromagnetic (AFM) ground state. The material shows Mott-Hubbard type insulator, which is observed to occur due to strong correlation in Nd-4f and Ir-5d states in addition to large crystal distortion, observed in the system. Strong hybridization between O-2p, Ir-5d and Nd-4f electrons are observed from the density of states findings. Our results shows that the 5d electrons of Ir hybridize strongly with O-2p states close to the Fermi level giving rise to the insulating state with a Mott-gap of ~0.9 eV in Nd2MgIrO6. Our study suggests that the total magnetic moment reduces to 5.0 μB per formula unit as a result of itinerant super-exchange rather than the exchange interaction involving individual ions of Nd and Ir atoms.Journal of Nepal Physical Society Vol.3(1) 2015: 50-54

Download Full-text

A Ground State Study of Structural and Magnetic Properties of Co2CrGe: A GGA Method

Material Science Research India ◽

10.13005/msri/090122 ◽

2012 ◽

Vol 9 (1) ◽

pp. 155-158

Author(s):

D. P. Rai ◽

Amit Shankar ◽

Sandeep. Sandeep ◽

M. P. Ghimire ◽

R. K. Thapa

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Density Functional ◽

Full Potential ◽

Generalized Gradient ◽

Functional Theory ◽

Augmented Plane Wave ◽

State Study ◽

Structural And Magnetic Properties ◽

Linearized Augmented Plane Wave

The structural and magnetic properties of Co2CrGe, a Heusler alloy have been evaluated by first principles density functional theory through total energy calculations at 0 K by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. The calculated results were compared with the previously reported results. Generalized gradient approximation (GGA) was used to study the structural and magnetic properties of Co2CrGe.

Download Full-text

Theoretical study of structural, electronic and magnetic properties of equiatomic quaternary CoPdCrZ (Z = Si, Ge, P) Heusler alloys

Modern Physics Letters B ◽

10.1142/s0217984919503895 ◽

2019 ◽

Vol 33 (31) ◽

pp. 1950389 ◽

Cited By ~ 6

Author(s):

Hafsa Arshad ◽

M. Zafar ◽

S. Ahmad ◽

M. Rizwan ◽

M. I. Khan ◽

...

Keyword(s):

Magnetic Properties ◽

Magnetic Moments ◽

Heusler Alloys ◽

Full Potential ◽

Type I ◽

Augmented Plane Wave ◽

Half Metals ◽

Electronic And Magnetic Properties ◽

Quaternary Heusler Alloys ◽

Linearized Augmented Plane Wave

In this study, the structural, electronic and magnetic properties of Co-based equiatomic quaternary Heusler alloys (EQHA) CoPdCrZ (Z = Si, Ge, P) are investigated by full potential linearized augmented plane wave (FP-LAPW) method. Three different configurations are employed to find out the most stable structure by structural optimization process. The alloys CoPdCrSi and CoPdCrGe are found to be stable in Type-II structure while CoPdCrP is in Type-I. The calculated electronic and magnetic properties show that CoPdCrSi and CoPdCrGe are nearly half metals while CoPdCrP is a ferromagnetic alloy. By following the Slater–Pauling rule [Formula: see text], the total magnetic moments are calculated. The spin polarization and Curie temperature have also been calculated.

Download Full-text

First-Principles Calculations and the Thermodynamics of Cementite

Materials Science Forum ◽

10.4028/www.scientific.net/msf.638-642.3319 ◽

2010 ◽

Vol 638-642 ◽

pp. 3319-3324 ◽

Cited By ~ 13

Author(s):

Jae Hoon Jang ◽

In Gee Kim ◽

H.K.D.H. Bhadeshia

Keyword(s):

First Principles ◽

Density Functional ◽

Full Potential ◽

Generalized Gradient ◽

Functional Theory ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Lattice Constants ◽

Unit Cells ◽

Linearized Augmented Plane Wave

Thermodynamic data for the substitution of silicon and manganese in cementite have been estimated using first-principles methods in order to aid the design of steels where it is necessary to control the precipitation of this phase. The need for the calculations arises from the fact that for silicon the data cannot be measured experimentally; manganese is included in the analysis to allow a comparison with its known behaviour. The calculations for Fe3C, (Fe11Si4c)C4, (Fe11Si8d)C4, (Fe11Mn4c)C4 and (Fe11Mn8d)C4 are based on the total energy all-electron full-potential linearized augmented plane-wave method within the generalized gradient approximation to density functional theory. The output includes the ground state lattice constants, atomic positions and bulk moduli. It is found that (Fe11Si4c)C4 and (Fe11Si8d)C4 have about 52 and 37 kJ greater formation energy when compared with a mole of unit cells of pure cementite, whereas the corresponding energy for (Fe11Mn4c)C4 and (Fe11Mn8d)C4 is less by about 5 kJ mol1. These results for manganese match closely with published trends and data; a similar comparison is not possible for silicon but we correctly predict that the solubility in cementite should be minimal.

Download Full-text

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

MRS Proceedings ◽

10.1557/proc-646-n5.33.1 ◽

2000 ◽

Vol 646 ◽

Cited By ~ 2

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.

Download Full-text

FIRST PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF HALF-HEUSLER ALLOYS LIMGN, NaMGN AND KMGN

Jurnal Teknologi ◽

10.11113/jt.v78.7475 ◽

2016 ◽

Vol 78 (3) ◽

Cited By ~ 1

Author(s):

Nor Safikah Masuri ◽

R. Ahmed ◽

A. Shaari ◽

Bakhtiar Ul Haq ◽

Mazmira Mohamad ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Structural Parameters ◽

Heusler Alloys ◽

Full Potential ◽

Generalized Gradient ◽

Previous Theory ◽

Augmented Plane Wave ◽

Linearized Augmented Plane Wave ◽

Good Agreement

In this study, we performed our calculations using the full-potential linearized-augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on DFT. The generalized gradient functional with the Wu-Cohen (WC) parameterization was used to evaluate the structural, electronic, optical and thermoelectric properties of the materials under this study. We have calculated the structural parameters and our obtained results are in good agreement with available experimental and previous theory calculations. The density of states and band structure figures have been calculated and analyzed. The optical properties that covered by dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and energy-loss function have been calculated and analyzed in a range energy from 0eV to 30eV.

Download Full-text

The Structural, Electronic and Magnetic Properties of ARu2Sb2 (A=Sr, Ba)

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.584.187 ◽

2012 ◽

Vol 584 ◽

pp. 187-191 ◽

Cited By ~ 1

Author(s):

D.S. Jayalakshmi ◽

M. Sundareswari

Keyword(s):

Magnetic Properties ◽

Structural Parameters ◽

Full Potential ◽

Electronic Specific Heat ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Electronic And Magnetic Properties ◽

Augmented Plane Wave Method ◽

Linearized Augmented Plane Wave ◽

Specific Heat Coefficient

The structural, electronic and magnetic properties of ThCr2Si2-type compounds ARu2Sb2 (A=Sr, Ba) with space group I4/mmm (139) were studied by means of Full Potential – Linearized Augmented Plane Wave Method (FP-LAPW) method by using WIEN2K code. The necessary input parameters to perform the ab-initio calculation for ARu2Sb2 (A=Sr, Ba) are taken from ARu2As2 (A=Sr, Ba). To our knowledge the properties of these compounds have not been investigated before. From this work the optimized structural parameters, bulk modulus, electronic specific heat coefficient, Fermi energy, Magnetic moment are obtained and for ARu2Sb2 (A=Sr, Ba). Density of States histograms and Electron density plots are also plotted to analyze the bonding nature between the atoms in these compounds.

Download Full-text

First-Principles Studies of the Magnetic Properties of hcp Cr in Cr/Cu(111) and Cr/Ru(0001) Superlattices

MRS Proceedings ◽

10.1557/proc-721-e7.7 ◽

2002 ◽

Vol 721 ◽

Author(s):

G. Y. Guo

Keyword(s):

First Principles ◽

Density Functional ◽

Recent Observation ◽

Theoretical Calculations ◽

Ferromagnetic State ◽

Full Potential ◽

Generalized Gradient ◽

Plane Wave Method ◽

Wide Range ◽

Linearized Augmented Plane Wave

AbstractLatest first-principles density functional theoretical calculations using the generalized gradient approximation and highly accurate all-eleectron full-potential linearized augmented plane wave method, show that bulk hcp Cr would be a paramagnet and that no ferromagnetic state could be stabilized over a wide range of volume [1]. To understand the recent observation of the weakly ferromagnetic state of Cr in hcp Cr/Ru (0001) superlattices [2], the same theoretical calculations have been carried out for the hcp Cr3/Ru7 (0001) and hcp Cr3/fcc Cu6 (111) superlattices. The Cr/Ru superlattice is found to be ferromagnetic with a small magnetic moment of ∼0.31μB/Cr while in contrast, Cr/Cu superlattice is found to be nonmagnetic.

Download Full-text