Vivekanand Shukla

Multigap superconductivity and pressure effects in the nontrivial superconductor PbTaSe 2

Reena, Changhua Li, Ashish Sharma, Debarchan Das et autres

in, cn, ch, pl, gb (code pays fourni par la source)

Element-Specific Visualization of Layer-Parity and Twist-Dependent Magnetism in CrSBr

Aalok Tiwari, Shubhada Patil, Ravi Kumar Bandapelli, Alevtina Smekhova et autres

Van der Waals (vdW) based antiferromagnets (AFMs) are an ideal platform for probing and understanding thickness- and twist-angle-dependent emergent spin phenomena. However, element-specific nanoscale characterization of the spin structure in atomically thin vdW-based AFMs systems and layer-parity effects remain elusive, making them …

Element-Specific Visualization of Layer-Parity and Twist-Dependent Magnetism in CrSBr

Aalok Tiwari, Shubhada Patil, Ravi Kumar Bandapelli, Alevtina Smekhova et autres

Van der Waals (vdW) based antiferromagnets (AFMs) are an ideal platform for probing and understanding thickness- and twist-angle-dependent emergent spin phenomena. However, element-specific nanoscale characterization of the spin structure in atomically thin vdW-based AFMs systems and layer-parity effects remain elusive, making them …

Four-Phonon-Limited Lattice Thermal Transport in a Two-Dimensional MBene

Ashish Sharma, Vivekanand Shukla

Accurate prediction of lattice thermal transport in low-dimensional materials requires a rigorous treatment of anharmonic phonon scattering beyond the conventional three-phonon framework. Here, we present a fully ab initio investigation of four-phonon-limited lattice thermal transport in monolayer TiB 2, a representative two-dimensional …

in (code pays fourni par la source)

Dipole-Driven Ultrafast Charge Separation in a Two-Dimensional Janus PtSSe/PtSTe van der Waals Heterostructure

Poonam Chauhan, Vivekanand Shukla, Rajeev Ahuja

Understanding ultrafast interlayer charge separation in the Janus heterostructures (HSs) is crucial for photocatalytic and photovoltaic applications. In this study, we systematically investigate the electronic structure, optical response, and ultrafast carrier dynamics in a Janus PtSSe/PtSTe van der Waals (vdW) HS using …

in, us, se (code pays fourni par la source)

Janus Ti2PTeS Monolayer as a Polarity-Engineered Anode for High-Performance Sodium and Calcium-Ion Batteries

Nilakantha Tripathy, Dharmender Gill, Vivekanand Shukla, Rajeev Ahuja

Unleashing High Yield Urea Production by Pulse Electrodeposition of Bi/Cu via Co-reduction of N2 and CO2

Sukhjot Kaur, Kalpana Garg, Divyani Gupta, Alankar Kafle et autres

The expanding agricultural practices rely on carbon- and energy-intensive Bosch–Meiser processes for urea synthesis. Alternatively, electrochemical coupling of CO 2 and N 2 is emerging as a sustainable approach. Unfortunately, the high energy barrier for N 2 and CO 2 cracking for …

in, se (code pays fourni par la source)

The Merits of a Folded Graphene Nanodevice for Reliable DNA Sequencing

Rameshwar L. Kumawat, Vivekanand Shukla, Naresh K. Jena, Rajeev Ahuja et autres

Inspired by controlled folding of graphene experiments, in this study, we demonstrate a folded graphene nanogap device for DNA sequencing. With the aid of first-principles density functional theory (DFT) and nonequilibrium Green’s function (NEGF) based methods, we have modeled a solid-state nanodevice …

in, se (code pays fourni par la source)

Exchange bias and inhomogeneous spin states in La 1.5 Sm 0.5 NiMnO 6

R. Hissariya, Neeraj Tripathi, Shrawan Mishra, Vivekanand Shukla et autres

The presence of antisite disorder in double perovskites manifests various intriguing properties like the spin-glass state, exchange bias, and memory effect. Here, we report the synthesis of a ${\mathrm{La}}_{1.5}{\mathrm{Sm}}_{0.5}{\mathrm{NiMnO}}_{6}$ compound that crystallizes in a monoclinic ($P2{}_{1}/n$) structure. The presence of multiple oxidation …

in, de (code pays fourni par la source)

Stability of and conduction in single-walled Si2BN nanotubes

Deobrat Singh, Vivekanand Shukla, Nabil Khossossi, Per Hyldgaard et autres

We explore the possibility and potential benefit of rolling a ${\mathrm{Si}}_{2}\mathrm{BN}$ sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to …

se, in (code pays fourni par la source)

Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces

Vivekanand Shukla, Yang Jiao, Jung‐Hoon Lee, Elsebeth Schröder et autres

We introduce a new, general-purpose, range-separated hybrid van der Waals density functional termed vdW-DF2-ahbr within the nonempirical vdW-DF method [Hyldgaard, et al.J. Phys. Condens. Matter 32, 393001 (2020)].It combines a correlation from vdW-DF2 with a screened Fock exchange that is fixed by …

se, us, kr (code pays fourni par la source)

Stability of and conduction in single-walled Si$_2$BN nanotubes

Deobrat Singh, Vivekanand Shukla, Nabil Khossossi, Per Hyldgaard et autres

We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to …