Crystal structure and physical properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>OsN</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>PtN</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>in the marcasite phase

Chen, Z. W.; Guo, Xuan; Liu, Z. Y.; Z., M.; Qin, Jing; Li, G.; Zhang, X. Y.; Li, L. X.; Wang, Q.; Tian, Yongjun; Liu, R. P.

doi:10.1103/physrevb.75.054103

Cited by 78 publications

(28 citation statements)

References 22 publications

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“…To discuss elasticity in detail, bulk modulus B, shear modulus G, Young's modulus E, and Poisson's ratio v were calculated from elastic constants, using the Voigt ReussHill approximation [37], as presented in Table II. It is revealed in this table that P nnm OsN 2 has the highest bulk modulus of 369 GPa in our calculations, this value of P nnm phase is much higher than C2/m phase (341 GPa) and it is in good agreement with previous calculation (359 GPa [8], 362 GPa [9,38]). It should be noted that the bulk moduli of osmium compounds are all very large to be in the range of 332369 GPa for GGA.…”

Section: Elastic Propertiessupporting

confidence: 81%

A New Potential Superhard Phase of OsN_2

et al. 2014

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A new phase of C2/m OsN2 is proposed in this paper. The crystal structure, elasticity and electronic properties of C2/m OsN2 were studied by rst-principles calculations. The elastic constants, the elastic moduli (B, G, and E) and Poisson's ratio v of OsN2 have been investigated. From the rst-principles calculations, we nd that C2/m OsN2 is metallic and mechanically stable. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained from the rst-principles calculations, is applied to the study of the thermal and vibrational eects. The dependence of structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range from 0 to 80 GPa and temperature range from 0 to 800 K as well as compared with available data.

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Section: Elastic Propertiessupporting

confidence: 81%

A New Potential Superhard Phase of OsN_2

et al. 2014

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“…However, the true crystal structure of cBC 2 N still remains debatable. For the compounds formed by heavy transition metals and light elements, a variety of structure types within the substitutional methodology were considered to design new superhard materials, including the zinc-blende, rock salt, pyrite, rutile, fluorite, WC, CaCl 2 , MoC 2 , and CoSb 2 types [61][62][63][64][65][66][67][68][69][70][71][72]. The theoretical results demonstrated that these compounds possess ultrahigh bulk modulus (ultraincompressibility).…”

Section: Principles and Applicationsmentioning

confidence: 99%

Predicting new superhard phases

Wang

2010

J. Superhard Mater.

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“…To shed light on the phase boundaries, we first consider two sites [24], H 12 = − Without prior knowledge of order parameter, various characterizations from the perspective of quantum information theory can be used to identify phase boundaries. One often used tool is the vNE [25]. Tracing orbital degrees of freedom, we obtained the spin-orbital vNE S vN for the ground state of L = 8 chain in the Hilbert subspace of S z = T z = 0 [25].…”

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confidence: 99%

von Neumann entropy spectra and entangled excitations in spin-orbital models

2012

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We consider the low-energy excitations of one-dimensional spin-orbital models which consist of spin waves, orbital waves, and joint spin-orbital excitations. Among the latter we identify strongly entangled spin-orbital bound states which appear as peaks in the von Neumann entropy (vNE) spectral function introduced in this work. The strong entanglement of bound states is manifested by a universal logarithmic scaling of the vNE with system size, while the vNE of other spin-orbital excitations saturates. We suggest that spin-orbital entanglement can be experimentally explored by the measurement of the dynamical spin-orbital correlations using resonant inelastic x-ray scattering, where strong spin-orbit coupling associated with the core hole plays a role. Introduction.-The spin-orbital interplay is one of the important topics in the theory of strongly correlated electrons [1]. In many cases, the intertwined spin-orbital interaction is decoupled by mean-field approximation, and the spin and orbital dynamics are independent from each other. Thus a spinonly Heisenberg model can be derived by averaging over the orbital state, which successfully explains magnetism and optical excitations in some materials, for instance in LaMnO 3 [2]. But in others, especially in t 2g systems [3], the orbital degeneracy plays an indispensable role in understanding the lowenergy properties in the Mott insulators of transition metal oxides (TMOs), such as LaTiO 3 [4], LaVO 3 and YVO 3 [5], and also in recently discussed RbO 2 [6]. The well known cases are also strong spin-orbit coupling which leads to locally entangled states [7], and entanglement on the superexchange bonds in K 3 Cu 2 F 7 [8]. For such models, the mean-field-type approximation and the decoupling of composite spin-orbital correlations fail and generate uncontrolled errors, even when the orbitals are polarized [9]. The strong spin-orbital fluctuations on the exchange bonds will induce the violation of the Goodenough-Kanamori rules [10]. Furthermore, the flavors may form exotic composite spin-orbital excitations.Model and system.-A paradigmatic model derived for a TMO in Mott-insulating limit is the one-dimensional (1D) spin-orbital Hamiltonian, which reads

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Crystal structure and physical properties ofOsN2andPtN2in the marcasite phase

Cited by 78 publications

References 22 publications

A New Potential Superhard Phase of OsN_2

A New Potential Superhard Phase of OsN_2

Predicting new superhard phases

von Neumann entropy spectra and entangled excitations in spin-orbital models

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