First-principles study of the double perovskites Sr2XOsO6 (X = Li, Na, Ca) for spintronics applications

Faizan, Muhammad; Murtaza, G.; Khan, Suleman; Khan, Afzal; Mehmood, Asif; Khenata, R.; Hussain, Sajjad

doi:10.1007/s12034-016-1288-6

Cited by 56 publications

(19 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Poisson's ratio provides more information about the characteristics of the bonding forces than any of the other elastic constants. The calculated Poisson's ratio for the studied Ba2TiMnO6 compound is ~0.3, which falls within the expected range for materials of double perovskite type [25]. Fig.…”

Section: Elastic Propertiessupporting

confidence: 75%

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Deluque-Toro

Téllez

Roa-Rojas

2018

DYNA

View full text Add to dashboard Cite

Perovskite-like materials, which include magnetic elements, have relevance because their technological perspectives of applications in the spintronics industry. In this work, the magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 of the perovskite-like manganite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) approximations, including spin polarization. From the minimization of energy as a function of volume using the Murnaghan's state equation the equilibrium lattice parameter and cohesive properties of this compound were obtained. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the band structure, showing that this compound evidences an effective magnetic moment of 3.0 µB. The pressure and temperature dependence of specific heat, entropy, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior CV≈CP was found at temperatures below T = 400 K, with Dulong-Petit limit values, which are quite higher than those, reported for simple perovskites.Keywords: perovskite material; electronic structure; thermodynamic properties; DFT.Análisis ab-initio de las propiedades magnéticas, estructurales, electrónicas y termodinámicas de la manganita Ba 2 TiMnO 6 Resumen Los materiales de tipo perovskita que incluyen elementos magnéticos son relevantes debido a sus perspectivas de aplicabilidad tecnológica en la industria de la espintrónica. En este trabajo fueron investigadas las propiedades magnéticas, estructurales, electrónicas y termodinámicas de la manganita de tipo perovskita Ba2TiMnO6. Los cálculos fueron realizados a través del método del potencial de ondas planas aumentadas y linealizadas (FP-LAPW), en el marco de la Teoría del Funcional Densidad (DFT), con efectos de intercambio y correlación en las aproximaciones de gradiente generalizado (GGA) y de densidad local (LDA), incluyendo polarización de espín. A partir de la minimización de la energía en función del volumen, usando la ecuación de estado de Murnaghan se obtuvieron los parámetros de equilibrio de la red las propiedades de cohesión de este compuesto. El estudio de la estructura electrónica se basó en el análisis de la densidad de estados (DOS) y la estructura de bandas, mostrando que este compuesto evidencia un momento magnético efectivo de 3.0 µB. la dependencia con la temperatura y la presión del calor específico, la entropía, el coeficiente de expansión térmica, la temperatura de Debye y el parámetro de Grüneisen fueron calculados mediante DFT a partir de la ecuación de estado, usando el modelo cuasi-armónico de Debye. Se encontró que el calor específico CV≈CP para temperaturas por debajo de T = 400 K, con un lí...

show abstract

Section: Elastic Propertiessupporting

confidence: 75%

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Deluque-Toro

Téllez

Roa-Rojas

2018

DYNA

View full text Add to dashboard Cite

show abstract

“…Finally, we determined the elastic tensor of the tetragonal structure by six independent single crystal elastic constants: c 11 , c 12 , c 13 , c 33 , c 44 [49]. For GGA+U , the c ij of SFMO, except of c 66 , vary by less than ≤ 10 % (Tab.…”

Section: Ground State Properties With Fixed Spin Moment Methodsmentioning

confidence: 99%

Tuning the probability of defect formation via substrate strains in Sr2FeMoO6 films

Adeagbo

Hoffmann

Ernst

et al. 2018

Phys. Rev. Materials

View full text Add to dashboard Cite

Since oxide materials like Sr2FeMoO6 are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of point defects. From our first-principles calculations, we determined that the probability of forming point defects -like vacancies or substitutions -in Sr2FeMoO6 could be adjusted by choosing a proper substrate. For example, the amount of anti-site disorder can be reduced with compressive strain in order to obtain purer Sr2FeMoO6 as needed for spintronic applications, while the formation of oxygen vacancies is more likely for tensile strain, which improves the functionality of Sr2FeMoO6 as a basis material of solid oxide fuel cells. In addition, we were also be able to include the oxygen partial pressure in our study by using its thermodynamic connection with the chemical potential. Strontium vacancies become for example more likely than oxygen vacancies at a pressure of 1 bar. Hence, this degree of freedom might offer in general another potential method for defect engineering in oxides besides, e.g., experimental growth conditions like temperature or gas pressure. arXiv:1805.02969v2 [cond-mat.mtrl-sci]

show abstract

“…The ground-state volume is that one which has minimum energy. Optimized volume of unit cell was obtained by plotting the unit cell volume against total energy and using the Birch Murnaghan's equation of state [28,29]:…”

Section: Structural Propertiesmentioning

confidence: 99%

First-principles calculations of opto-electronic properties of IIIAs (III = Al, Ga, In) under influence of spin–orbit interaction effects

et al. 2019

View full text Add to dashboard Cite

In this article, we present first-principles calculations for structural and opto-electric properties of IIIAs (III = Al, Ga, In) in the zinc-blende phase. Our calculations are based on the full potential-linearized augmented plane wave method implemented in the WIEN2k code. We employed Perdew-Burke-Ernzerhof generalized gradient and modified Becke-Johnson approximations as exchange-correlation potentials. Our calculated structure parameters are found to be in reasonable agreement with the available literature. It was found that the inclusion of spin-orbit interaction effect shifts the conduction band minima towards the Fermi level and provides band gaps very close to their experimental values. The optical properties such as complex dielectric functions, complex refractive indices, reflectivities, energy loss functions, optical conductivities and absorption coefficients at varied frequencies were investigated in detail. We found that static real part of dielectric functions and refractive index decreases with increase in band gap. Our calculated critical point energies (eV) are consistent with the experimental results.

show abstract

First-principles study of the double perovskites Sr2XOsO6 (X = Li, Na, Ca) for spintronics applications

Cited by 56 publications

References 35 publications

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Tuning the probability of defect formation via substrate strains in Sr2FeMoO6 films

First-principles calculations of opto-electronic properties of IIIAs (III = Al, Ga, In) under influence of spin–orbit interaction effects

Contact Info

Product

Resources

About