Related papers: Exotic compositional ordering in Mn-Ni-As intermet…
We report a single-crystal neutron diffraction study of the layered $\rm Sr_2IrO_4$. This work unambiguously determines the magnetic structure of the system and reveals that the spin orientation rigidly tracks the staggered rotation of the…
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism and biomedicine. Despite wide interest in applications, the physical…
In actinide systems, the 5f electrons experience a uniquely delicate balance of effects and interactions having similar energy scales, which are often difficult to properly disentangle. This interplay of factors such as the dual nature of…
Magnetic ordering in TbMnO3 was revisited by a neutron diffraction study. In addition to the previously reported A-type and G-type modulated structures with a propagation vector (0,q_Mn,0), we found C-type and F-type orderings of the Mn…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
The volume expanding magnetostructural transition in Mn$_3$GaC and Mn$_3$SnC has been identified to be due to distortion of Mn$_6$C octahedra. Despite a similar lattice volume as Mn$_3$SnC and similar valence electron contribution to the…
We present here a comprehensive investigation of the magnetic ordering in Ni50Mn35In15 composition. A concomitant first order martensitic transition and the magnetic ordering occurring in this off-stoichiometric Heusler compound at room…
The discovery of high-temperature superconductivity in La$_3$Ni$_2$O$_7$ at pressures above 14 GPa has spurred extensive research efforts. Yet, fundamental aspects of the superconducting phase, including the possibility of a filamentary…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
This work reports theoretical and experimental study of the X-ray absorption near-edge structure (XANES) at the Mn K-edge in (Ga,Mn)As diluted magnetic semiconductors. The spectra have been calculated from the first-principles using FLAPW…
The crystal and magnetic structure of La_{1-x}Sr_{1+x}MnO_4 (0<x<0.7) has been studied by diffraction techniques and high resolution capacitance dilatometry. There is no evidence for a structural phase transition like those found in…
Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
The dimensionality of the electronic and magnetic structure of a given material is generally predetermined by its crystal structure. Here, using elastic and inelastic neutron scattering combined with magnetization measurements, we find…
We report the crystal structures and physical properties of trilayer nickelates Nd$_4$Ni$_3$O$_{10}$ and Nd$_4$Ni$_3$O$_8$. Measurements of magnetization and electrical resistivity display contrasting behaviors in the two compounds.…
The temperature dependent crystal structure analysis in martensitic phase of Ni_2Mn_(1+x)Sn_(1-x) (x = 0.40 and 0.44) magnetic shape memory alloy is performed using X-ray diffraction. The martensitic phase consists of 4-Layered and…
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffective for new families of materials such as high entropy alloys…
We describe a systematic study of the exchange coupling between a magnetically hard metallic ferromagnet (MnAs) and a magnetically soft ferromagnetic semiconductor (GaMnAs) in bilayer and trilayer heterostructures. An exchange spring model…
Density functional theory calculations are used to investigate a-MnO2, a structure containing a framework of corner and edge sharing MnO6 octahedra with tunnels in between. Placing K+ ions into the tunnels stabilizes a-MnO2 with respect to…