arXiv subjects

H. J. Xiang

Publications and source records attributed to H. J. Xiang.

At least 55 records · Page 3Linked to original sources

arXiv2011

General Theory for the Ferroelectric Polarization Induced by Spin-Spiral Order

The ferroelectric polarization of triangular-lattice antiferromagnets induced by helical spin-spiral order is not explained by any existing model of magnetic-order-driven ferroelectricity. We resolve this problem by developing a general theory for the ferroelectric polarization induced by spin-spiral order and then by evaluating the coefficients needed to specify the general theory on the basis of density functional calculations. Our theory correctly describes the ferroelectricity of triangular-lattice antiferromagnets driven by helical spin-spiral order, and incorporates known models of magnetic-order-driven ferroelectricity as special cases.

cond-mat.str-el↗

arXiv2010

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction and negative magnetoresistance of the spin-1/2 pyrochlores R2V2O7

The electronic and magnetic properties of spin-1/2 pyrochlores R2V2O7 were investigated on the basis of density-functional calculations. Contrary to the common belief, the spin-1/2 V4+ ions are found to have a substantial easy-axis single-ion anisotropy. The |D/J| ratio deduced from the magnon quantum Hall effect of Lu2V2O7, where J is the nearest-neighbor spin exchange and D is the Dzyaloshinskii-Moriya parameter, is much greater than the value estimated from our calculations (i.e., 0.32 vs. 0.05). We show that this discrepancy is due to the neglect of the single-ion anisotropy of the V4+ ions, and the negative magnetoresistance observed for R2V2O7 arises from a new mechanism.

cond-mat.str-el↗

arXiv2009

Novel Structural Motifs in Oxidized Graphene

The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene (C1O). In one phase, there is parallel epoxy pair chains running along the zigzag direction. In contrast, the ground state phase with a slightly lower energy and a much larger band gap contains epoxy groups in three different ways: normal epoxy, unzipped epoxy, and epoxy pair. For partially oxidized graphene, a phase separation between bare graphene and fully oxidized graphene is predicted.

cond-mat.mtrl-sci↗

arXiv2009

Understanding the Clean Interface between Covalent Si and Ionic Al2O3

The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all interface Si atoms are fourfold coordinated due to the formation of Si-O and unexpected covalent Si-Al bonds in the new abrupt interface model. And the interface has perfect electronic properties in that the unpassivated interface has a large LDA band gap and no gap levels. These results show that it is possible to have clean semiconductor-oxide interfaces.

cond-mat.mtrl-sci↗

arXiv2009

Hidden Symmetry and Mutiferroicity in a Triangular Spin Lattice With Proper-Screw-Spin Chain Order

The multiferroicity in a triangular spin lattice with proper-screw-spin chain order was explored by performing density functional calculations for AgCrO2 and analyzing the symmetry of the magnetic structure of the triangular spin lattice. Strong geometric spin frustration exists within and between CrO2 layers, and the ferroelectric polarization originates from the spiral-spin chain structures propagating across the proper-screw-spin chains. The triangular spin lattice can have ferroelectric polarization parallel to its mirror plane due to hidden symmetry.

cond-mat.mtrl-sci↗

arXiv2009

Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds

The ground state structures of the A$_x$B$_{1-x}$C wurtzite (WZ) alloys with $x=$0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is shown that the ground state WZ alloy always has a lower strain energy and formation enthalpy than the corresponding zinc-blende (ZB) alloy. Therefore, we propose that the WZ phase can be stabilized through alloying. This novel idea is supported by the fact that the WZ AlP$_{0.5}$Sb$_{0.5}$, AlP$_{0.75}$Sb$_{0.25}$, ZnS$_{0.5}$Te$_{0.5}$, and ZnS$_{0.75}$Te$_{0.25}$ alloys in the lowest energy structures are more stable than the corresponding ZB alloys. To our best knowledge, this is the first example where the alloy adopts a structure distinct from both parent phases.

cond-mat.mtrl-sci↗

arXiv2009

Interplay between Jahn-Teller instability, uniaxial magnetism and ferroelectricity in Ca3CoMnO6

Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density functional theory calculations. Ca3CoMnO6 is found to undergo a Jahn-Teller distortion associated with the CoO6 trigonal prisms containing high-spin Co2+ (d7) ions, which removes the C3 rotational symmetry and hence uniaxial magnetism. However, the Jahn-Teller distortion is not strong enough to fully quench the orbital moment of the high-spin Co2+ ions thereby leading to an electronic state with substantial magnetic anisotropy. The Jahn-Teller distorted Ca3CoMnO6 in the magnetic ground state with up-up-down-down spin arrangement is predicted to have electric polarizations much greater than experimentally observed. Implications of the discrepancy between theory and experiment were discussed.

cond-mat.mtrl-sci↗

arXiv2008

Origin of the Ising Ferrimagnetism and Spin-Charge Coupling in LuFe2O4

The spin ordering and spin-charge coupling in LuFe2O4 were investigated on the basis of density functional calculations and Monte Carlo simulations. The 2:1 ferrimagnetism arises from the strong antiferromagnetic intra-sheet Fe3+-Fe3+ and Fe3+ -Fe2+ as well as some substantial antiferromagnetic Fe2+-Fe3+ inter-sheet spin exchange interactions. The giant magnetocapacitance at room temperature and the enhanced electric polarization at 240 K of LuFe2O4 are explained by the strong spin-charge coupling.

cond-mat.mtrl-sci↗

arXiv2008

Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO3

The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calculations. In agreement with experiment, we show that the spin-spiral plane of TbMnO3 can be either the bc- or ab-plane, but not the ac-plane. As for the mechanism of FE polarization, our work reveals that the "pure electronic" model by Katsura, Nagaosa and Balatsky (KNB) is inadequate in predicting the absolute direction of FE polarization. For the ab-plane spin-spiral state of TbMnO3, the direction of FE polarization predicted by the KNB model is opposite to that predicted by DFT calculations. In determining the magnitude and the absolute direction of FE polarization in spin-spiral states, it is found crucial to consider the displacements of the ions from their ecntrosymmetric positions.

cond-mat.mtrl-sci↗

arXiv2008

Enhanced Ferromagnetic Stability in Cu Doped Passivated GaN Nanowires

Density functional calculations are performed to investigate the room temperature ferromagnetism in GaN:Cu nanowires (NWs). Our results indicate that two Cu dopants are most stable when they are near each other. Compared to bulk GaN:Cu, we find that magnetization and ferromagnetism in Cu doped NWs is strongly enhanced because the band width of the Cu td band is reduced due to the 1D nature of the NW. The surface passivation is shown to be crucial to sustain the ferromagnetism in GaN:Cu NWs. These findings are in good agreement with experimental observations and indicate that ferromagnetism in this type of systems can be tuned by controlling the size or shape of the host materials.

cond-mat.mtrl-sci↗

arXiv2008

Origin of the Structural and Magnetic Anomaly of the Layered Compound SrFeO2: A Density Functional Investigation

The structural and magnetic anomaly of the layered compound SrFeO$_{2}$ were examined by first principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3$d$ electron occupies the $d_{z^2}$ level rather than the degenerate ($d_{xz}$, $d_{yz}$) levels, which explains the absence of Jahn-Teller instability, the easy ab-plane magnetic anisotropy and the observed three-dimensional (0.5, 0.5, 0.5) antiferromagnetic order. Monte Carlo simulations show that the strong inter-layer spin exchange is essential for the high Néel temperature.

cond-mat.mtrl-sci↗

arXiv2007

Density Functional Theory Characterization of the Multiferroicity in Spin Spiral Chain Cuprates

The ferroelectricity of the spiral magnets LiCu2O2 and LiCuVO4 was examined by calculating the electric polarizations of their spin spiral states on the basis of density functional theory with spin-orbit coupling. Our work unambiguously reveals that spin-orbit coupling is responsible for the ferroelectricity with the primary contribution from the spin-orbit coupling on the Cu sites, but the asymmetric density distribution responsible for the electric polarization occurs mainly around the O atoms. The electric polarization is calculated to be much greater for the ab- than for the bc-plane spin spiral. The observed spin-spiral plane is found to be consistent with the observed direction of the electric polarization for LiCuVO4, but inconsistent for LiCu2O2.

cond-mat.mtrl-sci↗

arXiv2007

Incommensurate Charge Order Phase in Fe2OBO3 due to Geometrical Frustration

The temperature dependence of charge order in Fe2OBO3 was investigated by resistivity and differential scanning calorimetry measurements, Mossbauer spectroscopy, and synchrotron x-ray scattering, revealing an intermediate phase between room temperature and 340 K, characterized by coexisting mobile and immobile carriers, and by incommensurate superstructure modulations with temperature-dependent propagation vector (1/2,0,tau). The incommensurate modulations arise from specific anti-phase boundaries with low energy cost due to geometrical charge frustration.

cond-mat.str-el↗

arXiv2007

On the absence of a spiral magnetic order in Li2CuO2 with one-dimensional CuO2 ribbon chains

On the basis of first principles density functional theory electronic structure calculations as well as classical spin analysis, we explored why the magnetic oxide Li2CuO2, consisting of CuO2 ribbon chains made up of edge-sharing CuO4 squares, does not exhibit a spiral-magnetic order. Our work shows that, due to the next-nearest-neighbor interchain interactions, the observed collinear magnetic structure becomes only slightly less stable than the spin-spiral ground state, and many states become nearly degenerate in energy with the observed collinear structure. This suggests that the collinear magnetic structure of Li2CuO2 is a consequence of order-by-disorder induced by next-nearest-neighbor interchain interactions.

cond-mat.str-el↗

arXiv2007

Charge Order Superstructure with Integer Iron Valence in Fe2OBO3

Solution-grown single crystals of Fe2OBO3 were characterized by specific heat, Mossbauer spectroscopy, and x-ray diffraction. A peak in the specific heat at 340 K indicates the onset of charge order. Evidence for a doubling of the unit cell at low temperature is presented. Combining structural refinement of diffraction data and Mossbauer spectra, domains with diagonal charge order are established. Bond-valence-sum analysis indicates integer valence states of the Fe ions in the charge ordered phase, suggesting Fe2OBO3 is the clearest example of ionic charge order so far.

cond-mat.str-el↗

arXiv2007

Charge Order and the Origin of Giant Magnetocapacitance in LuFe2O4

The nature of the charge order in the charge frustrated compound LuFe$_2$O$_4$ and its effect on magnetocapacitance were examined on the basis of first-principles electronic structure calculations and Monte Carlo simulations of electrostatic energy. Our work shows that two different types of charge order of almost equal stability (i.e., $\sqrt{3}\times \sqrt{3}$ and chain types) occur in the W-layers of LuFe$_2$O$_4$, and that the ground state of LuFe$_2$O$_4$ has a ferrielectric arrangement of the W-layers with $\sqrt{3}\times \sqrt{3}$ charge order. The giant magnetocapacitance effect of LuFe$_2$O$_4$ at room temperature is accounted for in terms of charge fluctuations arising from the interconversion between the two types of charge order, that becomes hindered by an applied magnetic field.

cond-mat.mtrl-sci↗

arXiv2007

Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6

The electronic and magnetic properties of the cubic double perovskite Ba2NaOsO6 were examined by performing first-principles density functional theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion at an octahedral crystal field. The insulating behavior of Ba2NaOsO6 was shown to originate from a cooperative effect of electron correlation and spin-orbit coupling. This cooperative effect is responsible not only for the absence of orbital ordering in Ba2 NaOsO6 but also for a small magnetic moment and a weak magnetic anisotropy in Ba2NaOsO6.

cond-mat.mtrl-sci↗

arXiv2006

Linear scaling calculation of band edge states and doped semiconductors

Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the energies and wavefuctions of band edge states, which are important for optical properties and chemical reactions. In addition, we also develop an O(N) algorithm to deal with doped semiconductors based on the O(N) method for band edge states calculation. We illustrate the O(N) behavior of the new method by applying it to boron nitride (BN) nanotubes and BN nanotubes with an adsorbed hydrogen atom. The band gap of various BN nanotubes are investigated systematicly and the acceptor levels of BN nanotubes with an isolated adsorbed H atom are computed. Our methods are simple, robust, and especially suited for the application in self-consistent field electronic structure theory.

cond-mat.mtrl-sci↗