Monoclinic 122-Type BaIr2Ge2 with a Channel Framework: A Structural Connection between Clathrate and Layered Compounds

Gui, Xin; Chang, Tay-Rong; Kong, Tai; Pan, Max T.; Cava, R. J.; Xie, Weiwei

doi:10.3390/ma10070818

Cited by 5 publications

(3 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In these compounds, all atoms are located in sites whose local symmetry is just the identity. 42,43 Hence, χ jj (r 0 ) = 0 for all atoms. These compounds have rather low resistivities (BaIr 2 Ge 2 is metallic, while the resistivity of α−Cu 2 Se can be as low as 1 mΩcm at room temperature), and the low-energy electronic states have a significant s−orbital character, which presages a sizeable staggered field for reasonable electric fields.…”

Section: Other Materialsmentioning

confidence: 99%

NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations

2017

View full text Add to dashboard Cite

Recent theoretical work has established the presence of hidden spin and orbital textures in nonmagnetic materials with inversion symmetry. Here, we propose that these textures can be detected by nuclear magnetic resonance (NMR) measurements carried out in the presence of an electric field. In crystals with hidden polarizations, a uniform electric field produces a staggered magnetic field that points to opposite directions at atomic sites related by spatial inversion. As a result, the NMR resonance peak corresponding to inversion partner nuclei is split into two peaks. The magnitude of the splitting is proportional to the electric field and depends on the orientation of the electric field with respect to the crystallographic axes and the external magnetic field. As a case study, we present a theory of electric-field-induced splitting of NMR peaks for 77 Se, 125 Te and 209 Bi in Bi2Se3 and Bi2Te3. In conducting samples with current densities of 10 6 A/cm 2 , the splitting for Bi can reach 100 kHz, which is comparable to or larger than the intrinsic width of the NMR lines. In order to observe the effect experimentally, the peak splitting must also exceed the linewidth produced by the Oersted field. In Bi2Se3, this requires narrow wires of radius 1 µm. We also discuss other potentially more promising candidate materials, such as SrRuO3 and BaIr2Ge2, whose crystal symmetry enables strategies to suppress the linewidth produced by the Oersted field. arXiv:1709.02376v2 [cond-mat.mtrl-sci]

show abstract

Section: Other Materialsmentioning

confidence: 99%

NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations

2017

View full text Add to dashboard Cite

show abstract

“…BaRh 2 Si 2 displays a closely related structure type, in which BaIr 2 Si 2 , BaPt 2 Ga 2 , and BaIr 2 Ge 2 also crystallize, with space group P 2 1 / c (#14). , BaRh 2 Si 2 and β-NdCo 2 B 2 share the same connectivity of atoms with Ba in place of Nd, Rh in place of Co, and Si in place of B. In contrast, however, moving from BaRh 2 Si 2 to β-NdCo 2 B 2 requires a reduction of symmetry from monoclinic to triclinic and a tilting and shift in the zig zag chains of Nd atoms in the channels, most easily observed along the c -axis for β-NdCo 2 B 2 and the a -axis for BaRh 2 Si 2 .…”

Section: Resultsmentioning

confidence: 99%

“…Si 2 displays a closely related structure type, in which BaIr 2 Si 2 , BaPt 2 Ga 2 , and BaIr 2 Ge 2 also crystallize, with space group P2 1 /c (#14) 57,58. BaRh 2 Si 2 and β-NdCo 2 B 2 share the same connectivity of atoms with Ba in place of Nd, Rh in place…”

mentioning

confidence: 99%

Metastable β-NdCo₂B₂: A Triclinic Polymorph with Magnetic Ordering

et al. 2021

View full text Add to dashboard Cite

Metastable phases increase the diversity of structure−property relationships, facilitating the study and comparison of materials. In this article, we present the synthesis and characterization of a metastable polymorph of NdCo 2 B 2 , synthesized by arc melting, which we designate as β-NdCo 2 B 2 . Single-crystal X-ray diffraction reveals that it crystallizes in a new triclinic structure type with space group P1̅ (#2). The structure is composed of 3D Co−B channels filled by Nd zig zags, a large departure from the thermodynamically stable tetragonal ThCr 2 Si 2 -type polymorph. β-NdCo 2 B 2 is closely related to the BaRh 2 Si 2 structure type, providing a connection to the "122-type" channel-containing RM 2 B 2 compounds (R = rare-earth element, M = Ni, Ru, Os, and Ir) that was previously absent for rare-earth cobalt borides of this stoichiometry. Differential scanning calorimetry shows that this new polymorph transforms irreversibly into the tetragonal form upon heating above 530 °C. β-NdCo 2 B 2 displays metallic conductivity and magnetically orders into a complex ferromagnetic or ferrimagnetic state at 7.7 K. We present density functional theory calculations throughout to further explore the stability, magnetism, and electronic structure. β-NdCo 2 B 2 demonstrates that new compounds with interesting structural and magnetic properties can be found even in well-studied chemical systems, such as the ternary transition metal borides.

show abstract

First‐Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT₂Si₂ (T = Ru, Rh, and Pd)

Rahman,

Khatun,

Mia

et al. 2024

Physica Status Solidi (b)

View full text Add to dashboard Cite

Different physical features of UT2Si2 (T = Ru, Rh, Pd) are investigated using ab initio methods. The examined lattice parameters are closely aligned with the experimental data. The negative cohesive energy ensures the chemical stability of the UT2Si2 (T = Ru, Rh, Pd). The mechanical stability of UT2Si2 (T = Ru, Rh, Pd) is ensured from the positive elastic constants. Very large bulk and Young's moduli of URu2Si2, and URh2Si2 ensures their high resistance to volume and longitudinal deformation. Whereas the lower Young's modulus (E) for UPd2Si2 suggests its heightened capacity to resist thermal shock resistance. The high machinable index of UPd2Si2 compared to URu2Si2 and URh2Si2 confirm its more damage‐tolerant and high elastic behavior and probable industrial applications. All the phases exhibit elastic anisotropy and ductile nature. Metallic features as well as mixture of covalent and ionic bonding are observed from electronic properties. Furthermore, the investigation on optical properties suggests the potential use of UT2Si2 (T = Ru, Rh, Pd) in anti‐reflection coatings, UV detectors, and optoelectronic devices due to their notable peaks in the UV energy range. The thermodynamic parameters such as Debye temperature as well as minimum thermal conductivity indicate the potential utility of these compounds in thermal barrier coating materials.

show abstract

Monoclinic 122-Type BaIr2Ge2 with a Channel Framework: A Structural Connection between Clathrate and Layered Compounds

Cited by 5 publications

References 36 publications

NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations

NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations

Metastable β-NdCo₂B₂: A Triclinic Polymorph with Magnetic Ordering

First‐Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT₂Si₂ (T = Ru, Rh, and Pd)

Contact Info

Product

Resources

About

Monoclinic 122-Type BaIr2Ge2 with a Channel Framework: A Structural Connection between Clathrate and Layered Compounds

Cited by 5 publications

References 36 publications

NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations

NMR in an electric field: A bulk probe of the hidden spin and orbital polarizations

Metastable β-NdCo2B2: A Triclinic Polymorph with Magnetic Ordering

First‐Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT2Si2 (T = Ru, Rh, and Pd)

Contact Info

Product

Resources

About

Metastable β-NdCo₂B₂: A Triclinic Polymorph with Magnetic Ordering

First‐Principles Calculations to Investigate the Structural, Mechanical, Electronic, Optical and Thermal Properties of Disilicides Materials UT₂Si₂ (T = Ru, Rh, and Pd)