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Abstract <p>In this work, we have carried out the structural and electronic properties at the interface of <InlineEquation ID="IEq9"> <EquationSource Format="TEX">\(\text{La}_2\text{MnVO}_6 / \text{Ca}_2\text{VMoO}_6\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mtext>La</mtext> <mn>2</mn> </msub> <msub> <mtext>MnVO</mtext> <mn>6</mn> </msub> <mo stretchy="false">/</mo> <msub> <mtext>Ca</mtext> <mn>2</mn> </msub> <msub> <mtext>VMoO</mtext> <mn>6</mn> </msub> </mrow> </math></EquationSource> </InlineEquation> double perovskites using density functional theory, coupled with strong electron correlation effect, employing the pseudopotential method along with plane wave as basis set, as incorporated in Quantum espresso. The interface is designed along the (0 1 0) direction. The ab initio structural parameters of the heterostructure are calculated using the variable cell relaxation method. The transition metal-oxygen octahedra, in this heterostructure, is more distorted than the individual bulk constituents. The charge states of different transition metal atoms are obtained from the projected density of states. This also confirms the conducting behavior of the compound. The magnetic state of this compound is ferromagnetic and the magnetic moments of the transition metal atoms are also reported here.</p> Graphical abstract <p>. </p>

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Exploring the role of Hubbard U on the structural and electronic properties of \(\text{La}_2\text{MnVO}_6 / \text{Ca}_2\text{VMoO}_6\) double perovskite oxide heterostructure from first-principle study

  • 期刊论文

  • 发表日期：

    2025年5月8日

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  • Aiswarya Priyambada,
  • Priyadarshini Parida

摘要

Abstract

In this work, we have carried out the structural and electronic properties at the interface of \(\text{La}_2\text{MnVO}_6 / \text{Ca}_2\text{VMoO}_6\) La 2 MnVO 6 / Ca 2 VMoO 6 double perovskites using density functional theory, coupled with strong electron correlation effect, employing the pseudopotential method along with plane wave as basis set, as incorporated in Quantum espresso. The interface is designed along the (0 1 0) direction. The ab initio structural parameters of the heterostructure are calculated using the variable cell relaxation method. The transition metal-oxygen octahedra, in this heterostructure, is more distorted than the individual bulk constituents. The charge states of different transition metal atoms are obtained from the projected density of states. This also confirms the conducting behavior of the compound. The magnetic state of this compound is ferromagnetic and the magnetic moments of the transition metal atoms are also reported here.

Graphical abstract

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