Abstract
In La-Cr-As system, the first ternary compound La3CrAs5 has been successfully synthesized under high-pressure and high-temperature conditions. La3CrAs5 crystallizes into a hexagonal Hf5Sn3Cu-anti type structure with a space group of P63/mcm (No. 193) and lattice parameters of a=b=8.9845 Å and c=5.8897 Å. The structure contains face-sharing octahedral CrAs6 chains along the c-axis, which are arranged triangularly in the ab-plane and separated by a significantly large distance of 8.9845 Å. The magnetic properties, resistivity and specific heat measurements were performed. La3CrAs5 exhibits a metallic state with Fermi liquid behavior at low temperatures and undergoes a ferromagnetic transition at Curie temperature TC ∼50 K. First-principles theoretical studies were conducted to calculate its band structure and density of states (DOS), which indicated that the non-negligible contribution of La to the DOS near the Fermi level caused La3CrAs5 to be a three-dimensional (3D) metal. The crystal orbital Hamilton population (−COHP) was also calculated to explain the global stability and bonding characteristics in the structure of La3CrAs5.
摘要
本文中, 我们利用高温高压法, 在La-Cr-As体系中发现并成功制备了第一个新的三元化合物材料La3CrAs5. 该化合物属于六方反Hf5Sn3Cu型结构, 其空间群为P3/mcm, 晶格参数为a=b=8.9845 Å, c=5.8897 Å. La3CrAs5的晶体结构含有沿c轴方向的共面连接CrAs6 八面体链, 这些一维自旋链在ab平面内以三角格子形式进行排列, 链与链之间的距离为8.9845 Å. 研究表明, La3CrAs5具有三维金属导电性质, 并且在低温条件下遵循费米液行为; 另外, La3CrAs5中CrAs6自旋链由于巡游电子关联, 在50 K发生三维铁磁相变. 理论计算表明, La对费米面附近态密度的贡献是不可忽略的, 导致La3CrAs5成为了一个三维金属. 此外, 我们还计算了晶体轨道哈密顿数(−COHP)来解释La3CrAs5结构的整体稳定性以及化学键特征.
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References
Bao JK, Liu JY, Ma CW, et al. Superconductivity in quasi-one-dimensional K2Cr3As3 with significant electron correlations. Phys Rev X, 2015, 5: 011013
Liu T, Mu QG, Pan BJ, et al. Superconductivity at 7.3 K in the 133-type Cr-based RbCr3As3 single crystals. Euro Phys Lett, 2017, 120: 27006
Mu QG, Ruan BB, Pan BJ, et al. Superconductivity at 5 K in quasi-one-dimensional Cr-based KCr3As3 single crystals. Phys Rev B, 2017, 96: 140504
Mu QG, Ruan BB, Pan BJ, et al. Ion-exchange synthesis and superconductivity at 8.6 K of Na2Cr3As3 with quasi-one-dimensional crystal structure. Phys Rev Mater, 2018, 2: 034803
Tang ZT, Bao JK, Liu Y, et al. Unconventional superconductivity in quasi-one-dimensional Rb2Cr3As3. Phys Rev B, 2015, 91: 020506
Tang ZT, Bao JK, Wang Z, et al. Superconductivity in quasi-one-dimensional Cs2Cr3As3 with large interchain distance. Sci China Mater, 2015, 58: 16–20
Wu W, Cheng J, Matsubayashi K, et al. Superconductivity in the vicinity of antiferromagnetic order in CrAs. Nat Commun, 2014, 5: 5508
Selte K, Kjekshus A, Jamison WE, et al. Magnetic structure and properties of CrAs. Acta Chem Scand, 1971, 25: 1703–1714
Wu XX, Le CC, Yuan J, et al. Magnetism in quasi-one-dimensional A2Cr3As3 (A=K, Rb) superconductors. Chin Phys Lett, 2015, 32: 057401
Tang ZT, Bao JK, Liu Y, et al. Synthesis, crystal structure and physical properties of quasi-one-dimensional ACr3As3 (A=Rb, Cs). Sci China Mater, 2015, 58: 543–549
Das P, Sangeetha NS, Lindemann GR, et al. Itinerant G-type antiferromagnetic order in SrCr2As2. Phys Rev B, 2017, 96: 014411
Paramanik UB, Prasad R, Geibel C, et al. Itinerant and local-moment magnetism in EuCr2As2 single crystals. Phys Rev B, 2014, 89: 144423
Singh DJ, Sefat AS, McGuire MA, et al. Itinerant antiferromagnetism in BaCr2As2: experimental characterization and electronic structure calculations. Phys Rev B, 2009, 79: 094429
Jin CQ. Using pressure effects to create new emergent materials by design. MRS Adv, 2017, 2: 2587–2596
Jin CQ, Adachi S, Wu XJ, et al. 117 K superconductivity in the Ba-Ca-Cu-O system. Physica C, 1994, 223: 238–242
Jin CQ, Wu XJ, Laffez P, et al. Superconductivity at 80 K in (Sr, Ca)3Cu2O4+δCl2−γ induced by apical oxygen doping. Nature, 1995, 375: 301–303
Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev, 1965, 140: A1133–A1138
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 1996, 54: 11169–11186
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1998, 59: 1758–1775
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865–3868
Monkhorst HJ, Pack JD. Special points for brillouin-zone integrations. Phys Rev B, 1976, 13: 5188–5192
Liechtenstein AI, Anisimov VI, Zaanen J. Density-functional theory and strong interactions: orbital ordering in Mott-Hubbard insulators. Phys Rev B, 1995, 52: R5467–R5470
Bisti F, Rogalev V, Karolak M, et al. Weakly-correlated nature of ferromagnetism in nonsymmorphic CrO2 revealed by bulk-sensitive soft-X-ray ARPES. Phys Rev X, 2017, 7: 041067
Wu M. High-temperature intrinsic quantum anomalous Hall effect in rare earth monohalide. 2D Mater, 2017, 4: 021014
Bollore G, Ferguson MJ, Hushagen RW, et al. New ternary rare-earth transition-metal antimonides RE3MSb5 (RE=La, Ce, Pr, Nd, Sm; M=Ti, Zr, Hf, Nb). Chem Mater, 1995, 7: 2229–2231
Kjekshus A, Skaug KE, Sæthre LJ, et al. On the phases Cr2As, Fe2As, Co2As, and Rh2As. Acta Chem Scand, 1972, 26: 2554–2556
Feng W, Cui S, Hu H, et al. First-principles study of A7 to simple cubic phase transformation in As. Physica B-Condensed Matter, 2007, 400: 22–25
Murakami T, Yamamoto T, Takeiri F, et al. Hypervalent bismuthides La3MBi5 (M=Ti, Zr, Hf) and related antimonides: absence of superconductivity. Inorg Chem, 2017, 56: 5041–5045
Murray JJ, Taylor JB. Halide vapor transport of binary rare-earth arsenides, antimonides and tellurides. J Less Common Met, 1970, 21: 159–167
Piermarini GJ, Weir CE. Allotropy in some rare-earth metals at high pressures. Science, 1964, 144: 69–71
Maintz S, Deringer VL, Tchougréeff AL, et al. LOBSTER: a tool to extract chemical bonding from plane-wave based DFT. J Comput Chem, 2016, 37: 1030–1035
Hollmann N, Hu Z, Willers T, et al. Local symmetry and magnetic anisotropy in multiferroic MnWO4 and antiferromagnetic CoWO4 studied by soft X-ray absorption spectroscopy. Phys Rev B, 2010, 82: 184429
Hopkins EJ, Prots Y, Burkhardt U, et al. Ba3V2S4O3: a Mott insulating frustrated quasi-one-dimensional S=1 magnet. Chem Eur J, 2015, 21: 7938–7943
Wong CJ, Hopkins EJ, Prots Y, et al. Anionic ordering in Ba15V12S34O3, affording three oxidation states of vanadium and a quasi-one-dimensional magnetic lattice. Chem Mater, 2016, 28: 1621–1624
Jin CQ, Zhou JS, Goodenough JB, et al. High-pressure synthesis of the cubic perovskite BaRuO3 and evolution of ferromagnetism in ARuO3 (A=Ca, Sr, Ba) ruthenates. Proc Natl Acad Sci USA, 2008, 105: 7115–7119
Rhodes P, Wohlfarth EP. The effective curie-weiss constant of ferromagnetic metals and alloys. Proc R Soc Lond A, 1963, 273: 247–258
Mao Q, Chen B, Yang J, et al. Critical properties of the quasi-two-dimensional metallic ferromagnet Fe2.85GeTe2. J Phys-Condens Matter, 2018, 30: 345802
Kurniawan B, Ishikawa M, Kato T, et al. Novel three-dimensional magnetic ordering in the quantum spin system NH4CuCl3. J Phys-Condens Matter, 1999, 11: 9073–9080
Hardy V, Lambert S, Lees MR, et al. Specific heat and magnetization study on single crystals of the frustrated quasi-one-dimensional oxide Ca3Co2O6. Phys Rev B, 2003, 68: 014424
Zhang J, Duan L, Wang Z, et al. The synthesis of a quasi-one-dimensional iron-based telluride with antiferromagnetic chains and a spin glass state. Inorg Chem, 2020, 59: 5377–5385
Zhang J, Liu M, Wang X, et al. Ba9V3Se15: a novel compound with spin chains. J Phys-Condens Matter, 2018, 30: 214001
Acknowledgements
This work was supported by the National Key R&D Program of China and the National Natural Science Foundation of China (2018YFA0305700, 11974410, 2017YFA0302900, 2015CB921300, 11534016 and 11974062).
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Author contributions Jin C and Wang X conceived and supervised this project. Duan L preformed most of experiments including the synthesis, characterizations and physical properties measurement with the assistance of Zhang J, Li W, Zhao J, Cao L, Deng Z and Yu R. Hu Z, Lin HJ, and Chen CT performed the XAS measurements and data analysis. The calculations were carried out by Zhan F and Wang R. Duan L, Wang X and Jin C wrote the paper in discussion with other coauthors.
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Lei Duan is currently a PhD candidate at the Institute of Physics, Chinese Academy of Sciences (IOPCAS). He received his BSc degree (majored in physics) from Jilin University, China in 2010. His PhD research focuses on using high-pressure technique to explore and synthesize new quantum materials such as superconductors and quasi one-dimensional (1D) materials.
Xiancheng Wang is currently an associate professor at the IOPCAS. He received his PhD degree from Jilin University in 2005, and then became a postdoctoral fellow in Tsinghua University. Since 2008, he has worked at IOPCAS. His research interests include exploring new materials especially using high pressure technique and studying their novel physics, such as superconductors and the materials with quasi one-dimensional (1D) spin chains or 1D conducting chains.
Rui Wang received his PhD degree in condensed matter physics from Chongqing University (CQU), China in 2012. He then worked as a faculty in CQU. In 2017–2018, he came to Southern University of Science and Technology as a senior visiting scholar. Currently, he is an associate professor in the Department of Physics, CQU. His research interests include computational condensed matter physics, design of topological insulators and semimetals, and defect physics.
Changqing Jin received his PhD degree at the IOPCAS in 1991. He was an associate professor (1996), and is currently a professor (1998) at the IOPCAS. He is team leader of IOPCAS on studies of new emergent materials by design especially via developing synergetic high-pressure extreme conditions.
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Duan, L., Wang, X., Zhan, F. et al. High-pressure synthesis, crystal structure and physical properties of a new Cr-based arsenide La3CrAs5. Sci. China Mater. 63, 1750–1758 (2020). https://doi.org/10.1007/s40843-020-1344-x
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DOI: https://doi.org/10.1007/s40843-020-1344-x