相关论文: AB2X4 spinel structures: similarity and difference…
The Raman spectra of single crystals of NiFe2O4 were studied in various scattering configurations in close comparison with the corresponding spectra of Ni0.7Zn0.3Fe2O4 and Fe3O4. The number of experimentally observed Raman modes exceeds…
Spinel compounds AB$_{2}$X$_{4}$ consist of both tetrahedral (AX$_{4}$) and octahedral (BX$_{6}$) environments with the former forming a diamond lattice and the latter a geometrically frustrated pyrochlore lattice. Exploring the fascinating…
Fe$M_2X_4$ spinels, where $M$ is a transition metal and $X$ is oxygen or sulfur, are candidate materials for spin filters, one of the key devices in spintronics. We present here a computational study of the inversion thermodynamics and the…
We show that compounds in a family that possess time-reversal symmetry and share a non-centrosymmetric cubic structure with the space group F-43m (No. 216) host robust ideal Weyl semi-metal fermions with desirable topologically protected…
The cubic spinel FeCr2S4 has been receiving immense research interest because of its emergent phases and the interplay of spin, orbital and lattice degrees of freedom. Despite the intense research, several fundamental questions are yet to…
The hexagonal MnTe is a prime material candidate for altermagnets, an emerging class of magnetic compounds characterized by the nontrivial interplay of antiparallel spin arrangements with their underlying crystal structures. Recognizing…
We develop general techniques for computing the fundamental group of the configuration space of $n$ identical particles, possessing a generic internal structure, moving on a manifold $M$. This group generalizes the $n$-string braid group of…
This thesis investigates a transformation path between the Th3P4-type and the spinel-type structures of hafnium (IV) and titanium (IV) nitride, M3N4 (M = Hf, Ti) with computational methods. For both compounds, the Th3P4-type was synthesized…
We discuss relative roles played by the magnetic inversion symmetry breaking and the ferroelectric (FE) atomic displacements in the multiferroic state of YMnO3. For these purposes we derive a realistic low-energy model, using results of…
We present a unique study of the frustrated spinel MgV2O4 which possesses highly coupled spin, lattice and orbital degrees of freedom. Using large single-crystal and powder samples, we find a distortion from spinel at room temperature…
Crystal structures of a series of La1-xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic…
Spin layer groups are the crystallographic symmetry groups with a periodic plane, and their symmetry operations are inherited from three-dimensional (3D) spin space groups. However, the direct application of 3D symmetry groups to…
We initiate the study of analogues of symmetric spaces for the family of finite dihedral groups. In particular, we investigate the structure of the automorphism group, characterize the involutions of the automorphism group, and determine…
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$^{2+}$…
Inversion-asymmetric antiferromagnets (AFMs) with odd-parity spin-polarization pattern have been proposed as a new venue for spintronics. These AFMs require commensurate ordering to ensure an effective time-reversal symmetry, which…
We study closed, connected, spin 4-manifolds up to stabilisation by connected sums with copies of $S^2 \times S^2$. For a fixed fundamental group, there are primary, secondary and tertiary obstructions, which together with the signature…
Nodal chain semimetals protected by nonsymmorphic symmetries are distinct from Dirac and Weyl semimetals, featuring unconventional topological surface states and resulting in anomalous magnetotransport properties. Here, we reveal that the…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…
We investigate the interplay between altermagnetic spin-splitting and nonsymmorphic symmetries using the space group no. 62 as a testbed. Studying different magnetic orders by means of first-principles calculations, we find that the…