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77 papers
Entropic Stabilization and Descriptors of Structural Transformation in High Entropy Alloys
Narendra Kumar, Umesh V. Waghmare
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCPBCC structura…
Pressure-induced superconductivity in weak topological insulator BiSe
Pallavi Malavi, Arpita Paul, Achintya Bera +6
Quasi-two-dimensional layered BiSe, a natural super-lattice with Bi2Se3-Bi2-Bi2Se3 units, has recently been predicted to be a dual topological insulator, simultaneously weak topolo…
Pressure tuning of structure, magnetic frustration and carrier conduction in Kitaev spin liquid candidate CuIrO: X-ray, Raman, magnetic susceptibility, resistivity and first-principles analysis
Srishti Pal, Pallavi Malavi, Arijit Sinha +8
The layered honeycomb lattice iridate CuIrO is the closest realization of the Kitaev quantum spin liquid, primarily due to the enhanced interlayer separation and nearly ide…
Berry curvature dipole senses topological transition in a moiré superlattice
Subhajit Sinha, Pratap Chandra Adak, Atasi Chakraborty +8
Topological aspects of electron wavefunction play a crucial role in determining the physical properties of materials. Berry curvature and Chern number are used to define the topolo…
Co-substituted BiFeO3: electronic, ferroelectric, and thermodynamic properties from first principles
Shivani Grover, Keith T. Butler, Umesh V Waghmare +1
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the…
Raman and first-principles study of the pressure induced Mott-insulator to metal transition in bulk FePS
Subhadip Das, Shashank Chaturvedi, Debashis Tripathy +6
Recently discovered class of 2D materials based on transition metal phosphorous trichalcogenides exhibit antiferromagnetic ground state, with potential applications in spintronics.…