Phase driven magnetic and optoelectronic properties of La2CrNiO6: A DFT and Monte Carlo perspective

Bhowmik, Tushar Kanti; Sinha, T.P.

doi:10.1016/j.jssc.2021.122570

Cited by 13 publications

(2 citation statements)

References 56 publications

(41 reference statements)

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“…Monte-Carlo simulation is a very useful technique to study magnetic properties theoretically [40][41][42][43]. We have used the anisotropic Ising model for this simulation [44].…”

Section: Monte Carlo Simulationsmentioning

confidence: 99%

Tailoring the magnetic landscape in Al-doped LaMnO₃: an experimental and computational perspective

Bhowmik¹,

Halder²,

Sinha³

2023

Phys. Scr.

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We have reported the synthesis, structural and magnetic properties of LaAlxMn1−xO3 (x= 0.05, 0.15, 0.25) in this article. We have synthesized these compounds through the Sol-gel citrate method and performed the Rietveld refinement of X-ray diffraction data to determine the lattice parameters. The surface elemental composition and oxidation states of LaAl0.25Mn0.75O3 are investigated using X-ray photoelectron spectroscopy (XPS) in a wide energy window of 0-1200 eV. The magnetic study shows the ferromagnetic transition of these materials. To understand the nature of magnetization from the experiments, we have studied the first principle density functional theory (DFT) and Monte-Carlo simulation. From the DFT calculations, we have confirmed the ferromagnetic structure in the ground state and studied the electronic structure of these materials. The Monte Carlo simulation has been done through the anisotropic Ising model to analyze the origin of magnetic phase transition. We have determined the anisotropy and the interaction constants from the DFT calculations. The double exchange interaction is mainly responsible for the ferromagnetic ground state.

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“…Monte-Carlo simulation is a very useful technique to study magnetic properties theoretically [40][41][42][43]. We have used the anisotropic Ising model for this simulation [44].…”

Section: Monte Carlo Simulationsmentioning

confidence: 99%

Tailoring the magnetic landscape in Al-doped LaMnO₃: an experimental and computational perspective

Bhowmik¹,

Halder²,

Sinha³

2023

Phys. Scr.

Self Cite

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“…该方法主要利用了磁力定理 [162] : 对基态的微扰(这里是两个原子自旋的微小旋转)等于固定的基态势能下粒子(这里是电子)能量变化之和. 该方法的优势是仅需3次第一性原理计算即可求得所有的二体二阶项参数和双二次项(属于四阶项)参数, 且仅需用到晶胞而不需要能量映射分析方法中为减小周期性边界条件影响而使用的较大超胞 [163,164] ;…”

Section: Intermediate Spaceunclassified

First-principles calculation method for periodic system under external electromagnetic field

Lü,

Chen,

Xie

et al. 2023

Acta Phys. Sin.

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The exploration of electromagnetic field influences on material characteristics remains a pivotal concern within scientific investigations. Nonetheless, in the realm of computational condensed matter physics, traditional density functional theory's extrapolation to scenarios inclusive of external electromagentic fields poses considerable challenges. These issues largely stem from the disruption of translational symmetry by external fields inherent in periodic systems, rendering Bloch's theorem inoperative. Consequently, the employment of first-principles methodologies in calculating material properties in the presence of external fields becomes an intricate task, especially in circumstances where the external field cannot be approximated as a minor perturbation. Over the past two decades, a significant number of scholars within the field of computational condensed matter physics have dedicated their work towards the formulation and refinement of first-principles computational methodologies adept at handling periodic systems subjected to finite external fields. This paper endeavors to systematically recapitulate these theoretical methodologies and their application across a broad spectrum including, but not limited to, ferroelectric, piezoelectric, ferromagnetic, and multiferroic domains. In the initial segment of this paper, we provide a succinct exposition on modern theory of polarization and delineate the process of constructing two methodologies for computations in finite electric fields predicated on this theory in conjunction with density functional theory. The succeeding segment delves into the integration of external magnetic fields into density functional theory and examines the accompanying computational procedures alongside the challenges they present. In the third segment, we firstly reflect on the first-principles effective Hamiltonian method, prevalent in the study of magnetic, ferroelectric and multiferroic systems, along with its adaptations for situations involving external fields. Concluding the paper, we introduce the exciting developments in constructing effective Hamiltonian models using neural network methods from machine learning, and their extensions under consideration of external fields.

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Emerging opportunities for Sr2FeReO6 and Sr2CrWO6 double perovskites in potential magnetic refrigerants and spintronics in room temperature regime

et al. 2022

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Phase driven magnetic and optoelectronic properties of La2CrNiO6: A DFT and Monte Carlo perspective

Cited by 13 publications

References 56 publications

Tailoring the magnetic landscape in Al-doped LaMnO₃: an experimental and computational perspective

Tailoring the magnetic landscape in Al-doped LaMnO₃: an experimental and computational perspective

First-principles calculation method for periodic system under external electromagnetic field

Emerging opportunities for Sr2FeReO6 and Sr2CrWO6 double perovskites in potential magnetic refrigerants and spintronics in room temperature regime

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Phase driven magnetic and optoelectronic properties of La2CrNiO6: A DFT and Monte Carlo perspective

Cited by 13 publications

References 56 publications

Tailoring the magnetic landscape in Al-doped LaMnO3: an experimental and computational perspective

Tailoring the magnetic landscape in Al-doped LaMnO3: an experimental and computational perspective

First-principles calculation method for periodic system under external electromagnetic field

Emerging opportunities for Sr2FeReO6 and Sr2CrWO6 double perovskites in potential magnetic refrigerants and spintronics in room temperature regime

Contact Info

Product

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About

Tailoring the magnetic landscape in Al-doped LaMnO₃: an experimental and computational perspective

Tailoring the magnetic landscape in Al-doped LaMnO₃: an experimental and computational perspective