High pressure induced coordination evolution in chain compound Li2CuO2

You, Shujie; Li, Zhi; Yang, Liuxiang; Dong, C.; Chen, Liangcheng; Chen, Jin; Hu, Jingzhú; Shen, Guoyin; Mao, Ho‐kwang

doi:10.1016/j.jssc.2009.08.019

Cited by 7 publications

(6 citation statements)

References 28 publications

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“…This result agrees with the large measured resistance. 1 Moreover, this gap is comparable with the bandgap calculated in the orthorhombic structure of Li 2 CuO 2 at ambient pressure. 7…”

Section: Resultssupporting

confidence: 73%

“…The calculated phase transition pressure from the ambient orthorhombic to the monoclinic structure is about 7.2 GPa which is close to the observed 5.6 GPa. 1 Two types of spin-spin coupling between Cu 2+ ions classified by their distances in the monoclinic structure were considered (Fig. 1).…”

Section: Resultsmentioning

confidence: 99%

“…Li 2 CuO 2 displays many interesting phenomena, such as spin order, spin-Peierls phase transition and low lying excitations. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] At ambient pressure, Li 2 CuO 2 has an orthorhombic Immm structure. Each Cu 2+ ion is surrounded by four nearest neighboring (NN) O 2− ions in the b-c plane forming the 3D structure via edgesharing CuO 4 .…”

Section: Introductionmentioning

confidence: 99%

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ELECTRONIC AND MAGNETIC STRUCTURE OF THE HIGH PRESSURE PHASE OF Li₂CuO₂

Tse

You

et al. 2011

Int. J. Mod. Phys. B

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The magnetic and electronic structure of monoclinic phase Li 2 CuO 2 under high pressure is studied by first principle with GGA+U calculations. It is shown that the C-type antiferromagnetic state of the ambient structure is maintained in the monoclinic high pressure phase. This is due to the preservation of the ferromagnetic CuO 2 chains in the structure. It is expected that the weak interchain antiferromagnetic interaction can easily disrupt by finite temperature, and the magnetocrystalline anisotropy in this insulator is extremely weak.

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“…This result agrees with the large measured resistance. 1 Moreover, this gap is comparable with the bandgap calculated in the orthorhombic structure of Li 2 CuO 2 at ambient pressure. 7…”

Section: Resultssupporting

confidence: 73%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

ELECTRONIC AND MAGNETIC STRUCTURE OF THE HIGH PRESSURE PHASE OF Li₂CuO₂

Tse

You

et al. 2011

Int. J. Mod. Phys. B

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“…56 Under 5.4 GPa applied pressure, Li 2 CuO 2 transforms into a monoclinic structure which has not yet been characterized magnetically but has shorter interchain distances. 57 A less-explored com- pound is Sr 2 Mn 2 O 4 Se, which has 1D and 2D ∆ range of 0.8 and 1.1 Å, respectively. This oxyselenide compound contains octahedral Mn 3+ ions which are arranged in corrugated 1D chains.…”

Section: Quantifying Intermediate Dimensionalitymentioning

confidence: 99%

Uncovering anisotropic magnetic phases via fast dimensionality analysis

Karigerasi

Wagner

Shoemaker

2018

Phys. Rev. Materials

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A quantitative geometric predictor for the dimensionality of magnetic interactions is presented. This predictor is based on networks of superexchange interactions and can be quickly calculated for crystalline compounds of arbitrary chemistry, occupancy, or symmetry. The resulting data are useful for classifying structural families of magnetic compounds. We have examined compounds from a demonstration set of 42,520 materials with 3d transition metal cations. The predictor reveals trends in magnetic interactions that are often not apparent from the space group of the compounds, such as triclinic or monoclinic compounds that are strongly 2D. We present specific cases where the predictor identifies compounds that should exhibit competition between 1D and 2D interactions, and how the predictor can be used to identify sparsely-populated regions of chemical space with as-yet-unexplored topologies of specific 3d magnetic cations. The predictor can be accessed for the full list of compounds using a searchable frontend, and further information on the connectivity, symmetry, valence, and cation-anion and cation-cation coordination can be freely exported.arXiv:1805.09433v1 [cond-mat.mtrl-sci]

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“…16 We also found that the linear (CuÁ Á ÁCu) n chains are not completely straight anymore in 2, a fact that is not surprising in view of observations for other metallic chains. 17 In order to get a deeper insight into the physical properties of the layered structure, we decided to perform theoretical (DFT) calculations on a Cu 3 L 6 3À unit. The p electronic density is obtained by means of the Electron Localization Function (ELF) calculated using the Multiwfn suite of programs, 18 see Fig.…”

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confidence: 99%