相关论文: Disorder-induced cubic phase in Fe$_2$-based Heusl…
A comprehensive study of the total energy of manganese-rich Heusler compounds using density functional theory is presented. Starting from a large set of cubic parent systems, the response to tetragonal distortions is studied in detail. We…
In this work we perform a systematic calculation of the Fe-Ta phase diagram to discover novel hard magnetic phases. By using structure prediction methods based on evolutionary algorithms, we identify two new energetically stable magnetic…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
Synthesizing half-metallic fully-compensated ferrimagnets that form in the inverse Heusler phase could lead to superior spintronic devices. These materials would have high spin polarization at room temperature with very little fringing…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
We investigate the structural and magnetic properties of two molecule-based magnets synthesized from the same starting components. Their different structural motifs promote contrasting exchange pathways and consequently lead to markedly…
We report a combined theoretical and experimental study of a new topological semimetal CrFeVGa with an emphasis on the role of atomic disorder on the magnetoelectronic properties and its applications.CrFeVGa belongs to the quaternary…
Anti-Heusler alloys, being a new addition to the Heusler alloys family, exhibit atomic disorders, and almost all of them are reported as a re-entrant spin-glass system. Although such spin-glass feature is generally attributed to the…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
We focus on a broad class of tetragonal itinerant systems sharing a tendency towards the spontaneous formation of incommensurate magnetism with ordering wavevectors $\mathbf{Q}_{1,2}=(\pi-\delta,0)/(0,\pi-\delta)$ or…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
In this work, we study the disorder effect on topological metals that support a pair of helical edge modes deeply embedded inside the gapless bulk states. Strikingly, we predict that a quantum spin Hall (QSH) phase can be obtained from such…
The identification of materials supporting complex, tunable magnetic order at ambient temperatures is foundational to the development of new magnetic device architectures. We report the design of Mn2XY tetragonal inverse Heusler alloys that…
The temperature-induced orthorhombic to cubic phase transition in Li2C2 is a prototypical example of a solid to solid phase transformation between an ordered phase, which is well described within the phonon theory, and a dynamically…
Manganese-rich Heusler compounds are attracting much interest in the context of spin transfer torque and rare-earth free hard magnets. Here we give a comprehensive overview of the magnetic properties of non-centrosymmetric cubic…
We study the effect of disorder in systems having a non-trivial Euler class. As these recently proposed multi-gap topological phases come about by braiding non-Abelian charged band nodes residing between different bands to induce stable…
We present a study of annealing effects on the physical properties of tetragonal single--crystalline URh_2Ge_2. This system, which in as-grown form was recently established as the first metallic 3D random-bond heavy-fermion spin glass, is…
The review considers various groups of Heusler compounds, which can have the properties of a semiconductor, a half-metallic ferromagnet, a spin gapless semiconductor, a topological semimetal, and a noncollinear antiferromagnet. In these…
The Heusler alloys Fe2NiZ (Z=Al, Ga, Si and Ge) have been synthesized and investigated focusing on the phase stability and the magnetic properties. The experimental and theoretical results reveal the covalent bonding originated from p-d…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…