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Dive into the research topics where Xiangyang Huang is active.

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Featured researches published by Xiangyang Huang.


Physical Review B | 2005

First-principles study of symmetry lowering and polarization in BaTiO3/SrTiO3 superlattices with in-plane expansion

Karen Johnston; Xiangyang Huang; Jeffrey B. Neaton; Karin M. Rabe

The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane lattice constant is 1% larger than the SrTiO3 substrate to imitate the relaxed superlattice structure and the symmetry is lowered to monoclinic space group Cm which allows polarization to develop along the [110] and [001] directions. The polarization component in the [110] direction is found to develop only in the SrTiO3 layers and falls to zero in the BaTiO3 layers, whereas the polarization in the [001] direction is approximately uniform throughout the superlattice. These findings are consistent with recent experimental data and first-principles results for epitaxially strained BT and ST.


Physical Review B | 2006

Structural, electronic, and magnetic properties of Sr Ru O 3 under epitaxial strain

Alexey T. Zayak; Xiangyang Huang; Jeffrey B. Neaton; Karin M. Rabe

Using density functional theory within the local spin density approximation, the structural, electronic, and magnetic properties of


Physical Review B | 2003

First-principles thermodynamics of transition metals: W, NiAl, and PdTi

Graeme Ackland; Xiangyang Huang; Karin M. Rabe

\mathrm{Sr}\mathrm{Ru}{\mathrm{O}}_{3}


Physical Review B | 2006

Structural, electronic, and magnetic properties ofSrRuO3under epitaxial strain

Alexey T. Zayak; Xiangyang Huang; Jeffrey B. Neaton; Karin M. Rabe

are investigated. We examine the magnitude of the orthorhombic distortion in the ground state and also the effects of applying epitaxial constraints, whereby the influence of large (in the range of


Physical Review B | 2006

Structural, electronic and magnetic properties of SrRuO

Alexey T. Zayak; Xiangyang Huang; Jeffrey B. Neaton; Karin M. Rabe

\ifmmode\pm\else\textpm\fi{}4%


Nature Materials | 2003

_3

Xiangyang Huang; Graeme Ackland; Karin M. Rabe

) in-plane strain resulting from coherent epitaxy, for both [001] and [110] oriented films, has been isolated and investigated. The overall pattern of the structural relaxations reveals coherent distortions of the oxygen octahedron network, which determine the stability of the magnetic moment on the Ru ion. The structural and magnetic parameters exhibit substantial changes, allowing us to discuss the role of symmetry and possibilities of magnetostructural tuning of


Physical Review B | 2008

under epitaxial strain

Alexey T. Zayak; Xiangyang Huang; Jeffrey B. Neaton; Karin M. Rabe

\mathrm{Sr}\mathrm{Ru}{\mathrm{O}}_{3}


Physical Review B | 2001

Crystal structures and shape-memory behaviour of NiTi

Xiangyang Huang; Claudia Bungaro; Vitaliy Godlevsky; Karin M. Rabe

-based thin-film structures.


Physical Review B | 2004

Manipulating magnetic properties ofSrRuO3andCaRuO3with epitaxial and uniaxial strains

Brian Fluegel; Yong Zhang; A. Mascarenhas; Xiangyang Huang; Jing Li

We apply the pseudopotential density-functional-perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys NiAl and PdTi. We derive the theory for anisotropic crystal structures and test the approximation that the anisotropic effects of thermal expansion are equivalent to negative pressure-this simplifies the calculation enormously for complex structures. Throughout, we find excellent agreement with experimental results.


Physical Review Letters | 2007

Lattice instabilities of cubic NiTi from first principles

Yong Zhang; Z. Islam; Y. Ren; P. A. Parilla; S. P. Ahrenkiel; P. L. Lee; A. Mascarenhas; M. J. McNevin; Ivan I. Naumov; Huaxiang Fu; Xiangyang Huang; Jing Li

Using density functional theory within the local spin density approximation, the structural, electronic, and magnetic properties of

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A. Mascarenhas

National Renewable Energy Laboratory

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Yong Zhang

University of North Carolina at Charlotte

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Brian Fluegel

National Renewable Energy Laboratory

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