Related papers: Quantum Size Effects in Pb/Si(111) Thin Films from…
The present study has been carried out to understand the effect of electronic correlations on the recently found fermions in CoSi. For which the spectral functions of bulk and (001) surface of CoSi have been investigated by using DFT+DMFT…
The spin-Seebeck effect mediated thermoelectric energy conversion can provide efficient alternative to traditional thermoelectrics for waste heat recovery. To achieve this goal, efficient spin to charge conversion using earth-abundant…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice…
Relativistic density-functional-theory calculations of Bi(111) thin films are performed to revisit their band structure and that of macroscopic samples. The band structure of a our 39-bilayer film ($\sim$~15~nm) shows that (1) $\sim$9-nm…
Superconducting heterostructures with spin-active materials have emerged as promising platforms for engineering topological superconductors featuring Majorana bound states at surfaces, edges and vortices. Here we present a method for…
The development of advanced spintronics devices hinges on the efficient generation and utilization of pure spin current. In materials with large spin-orbit coupling, the spin Hall effect may convert charge current to pure spin current and a…
K. Mallick and P. S. A. Kumar had reported exchange bias effect in Mg-ferrite thin films, deposited on Si substrate (with a buffer layer of MgO) using Pulsed Laser Deposition (PLD) technique. The authors had presented the temperature…
Angle-resolved photoemission (PE) was used to characterize the spin-density wave (SDW) state in thin films of Cr grown on W(110). The PE data were analysed using results of local spin density approximation layer-Korringa-Kohn-Rostoker…
Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of…
Materials with van der Waals-bonding are known to exhibit quantum confinement effect, in which the electronic bandgap of the three-dimensional (3D) realization of a material is lower than that of its two-dimensional (2D) counterpart.…
We construct an effective Quantum Field Theory for the wrapping effects in 1+1 dimensional models of factorised scattering. The recently developed graph-theoretical approach to TBA gives the perturbative desctiption of this QFT. For the…
Spin qubits in silicon and germanium quantum dots are promising platforms for quantum computing, but entangling spin qubits over micrometer distances remains a critical challenge. Current prototypical architectures maximize transversal…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…
We report on the spectroscopic observation of a quantized electronic fine structure near the Fermi energy in thin Fe films grown on W(110). The quantum well states are detected down to binding energies of $\sim$10 meV by angle-resolved…