相关论文: Atomic displacements in the "charge-ice" pyrochlor…
Lie group methods are applied to the time-dependent, monoenergetic neutron diffusion equation in materials with spatial and time dependence. To accomplish this objective, the underlying 2nd order partial differential equation (PDE) is…
The pyrochlore insulator Yb2Ti2O7 has attracted the attention of experimentalists and theoreticians alike for about 15 years. Conflicting neutron diffraction data on the possible existence of magnetic Bragg reflections at low temperature…
At room temperature, the normal oxide spinels NiCr_2O_4 and CuCr_2O_4 are tetragonally distorted and crystallize in the I4_1/amd space group due to cooperative Jahn-Teller ordering driven by the orbital degeneracy of tetrahedral Ni$^{2+}$…
The atomic displacements associated with the freezing of metals and salts are calculated by treating crystal growth as an assignment problem through the use of an optimal transport algorithm. Converting these displacements into time scales…
We propose a microscopic method for modeling atomic ordering effects in multi-component solid solutions, which is based on minimizing the number of unfavorable interatomic bonds in the system. Atomic ordering effects are studied in the…
The thermodynamic properties of the pyrochlore Yb2Ti2O7 material are calculated using the numericallinked-cluster (NLC) calculation method for an effective anisotropic-exchange spin-1/2 Hamiltonian with parameters recently determined by…
Cross-sectional scanning tunneling microscopy (X-STM) is used to experimentally study the influence of isovalent Bi atoms on the electronic structure of InP. We map the spatial pattern of the Bi impurity state, which originates from Bi…
By means of neutron scattering techniques we have investigated the frustrated pyrochlore magnet Ho_2Sn_2O_7, which was found to show a ferromagnetic spin-ice behavior below T \simeq 1.4 K by susceptibility measurements. High-resolution…
We present first-principles supercell calculations on BaTi0.74Zr0.26O3, a prototype material for relaxors with a homovalent substitution. From a statistical analysis of relaxed structures, we give evidence for four types of Ti-atom polar…
Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…
We have carried out small angle neutron scattering measurements on single crystals of two members of the family of cubic rare-earth titanate pyrochlores that display ferromagnetic Curie-Weiss susceptibilities,Yb$_2$Ti$_2$O$_7$ and…
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
High resolution X-ray powder-diffraction experiments on a well-characterized polycrystalline sample of the spin liquid Tb2Ti2O7 reveal that it shows normal positive thermal-expansion above 4 K, which does not agree with the intriguing…
We report neutron scattering and muon spin relaxation measurements (muSR) on the pyrochlore antiferromagnet Yb2Ge2O7. Inelastic neutron scattering was used to probe the transitions between crystal electric field levels, allowing us to…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
This paper proposes a systematic generalized formulation for calculating both atomic shuffling and shear candidates for a given compound twinning mode in hexagonal closed-packed metals. Although shuffles play an important role in the…
Bi$_2$Se$_3$ is a topological insulator and it is often doped with Te to compensate the $n$-type carriers due to Se vacancies. Different doping patterns of Te would influence the transport characteristics of the surface states. We study the…
This paper presents a calculation of the neutron cross-sections in solid materials (used in practical neutron sources) with a large coherent scattering contribution. In particular, the dynamic structure function S(Q, $\omega$) of…