arXiv subjects

Babu Baijnath Prasad

Publications and source records attributed to Babu Baijnath Prasad.

7 recordsLinked to original sources

arXiv2026

Ab initio design of enhanced and sign-reversible spin Hall and spin Nernst conductivity in skutterudite materials

The search for novel materials capable of robust spin-current generation remains an active area of research. Here, we investigate the intrinsic spin Hall and spin Nernst effects in Co- and Rh-based skutterudites and explore their enhancement through heavy-metal substitution and site-selective doping. Using first-principles calculations and Wannier-based tight-binding models, we analyze the spin Berry curvature and spin-transport responses of pristine MX$_3$, where M = Co, Rh and X = As, Sb, as well as chemically modified systems. Despite sizable momentum-resolved spin Berry curvature, the pristine compounds exhibit relatively small net spin Hall responses due to substantial cancellation across the Brillouin zone. Isoelectronic Ir and Bi substitution at 8$c$ Wycoff M site produces little enhancement near the E$_F$, whereas non-isoelectronic Pt substitution yields a relatively better response. Most interestingly, the incorporation of Pt at the interstitial $2a$ Wycoff site of RhAs$_3$ nearly doubles the spin Hall conductivity to $\sim400~(\hbar/e)(Ω,\mathrm{cm})^{-1}$ near the E$_F$ when compared to Pt substitution at 8$c$ position. At 300 K, the same interstitially filled system exhibits a spin Nernst conductivity of $\sim1.46~(\hbar/e),\mathrm{A,m^{-1}K^{-1}}$ at the E$_F$, nearly an order of magnitude larger than that of $M$-site Pt substitution. The enhanced responses arise from Pt $5d$ states, strong spin-orbit coupling, and avoided crossings that generate pronounced spin-Berry-curvature hot spots. These results demonstrate that site-selective chemical engineering can effectively overcome momentum-space cancellation resulting in enhanced spin Hall and spin Nernst responses in skutterudites. Our results provide a possible route towards robust spin-current generation in this class of materials.

cond-mat.mtrl-sci↗

arXiv2026

Magnetic-Order-Driven Nonlinear Photocurrents in PT-Broken Antiferromagnetic MnS2 and Altermagnetic MnSe2

Nonlinear photocurrent responses generally require inversion-symmetry breaking, but its origin can be magnetic rather than structural. In this study, we investigate the bulk photovoltaic effect in antiferromagnetic MnS2 and altermagnetic MnSe2, two pyrite-type semiconductors whose magnetic ordering breaks inversion symmetry P and its combination with time reversal PT, while the accompanying lattice distortion is minute. We calculate the shift current (SC) and injection current (IC) responses under linearly and circularly polarized light with and without spin-orbit coupling (SOC) and identify their symmetry-allowed tensor components using the corresponding magnetic and spin point groups, respectively. Linear SC and circular IC are symmetry-allowed in both MnS2 and MnSe2 irrespective of SOC, whereas linear IC and circular SC remain forbidden in MnS2 but become allowed in MnSe2 only when SOC is included. These results highlight the importance of SOC and the corresponding MPG analysis for a complete description of nonlinear charge photocurrents in magnetic materials. Beyond charge responses, MnSe2 supports linear shift and circular injection spin photocurrents in the nonrelativistic limit, whereas all spin-photocurrent responses are forbidden in MnS2. Our findings therefore establish inversion symmetry breaking induced by compensated magnetic order as a route to generating and controlling nonlinear photocurrents.

cond-mat.mtrl-sci↗

arXiv2026

Linear and nonlinear optical responses in the chiral multifold semimetal BeAu: A quantum-geometric perspective

Chiral topological semimetals provide a natural platform for exploring how multifold band topology and quantum geometry manifest in optical and photovoltaic responses. BeAu is a chiral multifold semimetal hosting band crossings at $Γ$, $M$, and $R$ with Chern numbers $C_Γ=-4$, $C_M=-2$, and $C_R=+4$, respectively. In this work, we study the linear optical conductivity and second-order dc photocurrent responses of BeAu using fully relativistic first-principles calculations. The calculated interband linear optical conductivity, Re $σ_{xx}(ω)$, is quantitatively reproduced by $(e^2/\hbar)ωg_{xx}(ω)$, showing that its spectral features are governed by the photon energy factor and the variation of the photon energy-resolved quantum-metric spectral weight. The linear shift current conductivity is closely related to the symplectic connection, whereas the circular injection current susceptibility is governed by the transition-resolved product of Berry curvature and the interband group velocity difference. At the Fermi level, the linear shift current conductivity reaches approximately -810 $μ$A/V$^2$ at a photon energy of 0.05 eV. Aligning the chemical potential with the multifold crossings strongly reshapes both responses, producing the largest linear shift current conductivity peak for $μ=μ_R$ and pronounced changes in the magnitude and sign of the circular injection current susceptibility. The circular photogalvanic trace is strongly photon-energy and chemical-potential dependent and does not exhibit a broad quantized plateau, indicating competing multiband transitions. Our results establish a unified quantum-geometric description of the linear and nonlinear optical responses of BeAu and identify it as a promising platform for optoelectronic phenomena governed by multifold band topology and quantum geometry.

cond-mat.mtrl-sci↗

arXiv2024

Magnetism-induced second-order nonlinear optical responses in multiferroic BiFeO$_3$

Nonlinear optical (NLO) responses of noncentrosymmetric nonmagnets have drawn a lot of attention in the past decades because of their significance in materials characterization, green energy and device applications. However, the magnetism-induced NLO responses have rarely been studied so far. In this paper, we first extend the numerical calculation friendly formula by Rashkeev $\textit{et al.}$ [Phys. Rev. B $\textbf{57}$, 3905 (1998)] for second harmonic generation (SHG) in nonmagnetic materials to include magnetic systems and then calculate the magnetism-induced NLO responses of BiFeO$_3$, a multiferroic that exhibits both ferroelectricity and antiferromagnetic (AFM) ordering at room temperature and has a band gap that falls in the visible frequency region. First, we find that the calculated magnetism-induced SHG susceptibilities are large and the SHG intensity is tunable with the reversal of magnetization. In particular, we find a strong magnetic contrast of the SHG signal of approximately 440% at SHG photon energy of 4.82 eV, thus enabling a magnetic control of the SHG in BiFeO$_3$. Also, because of the sensitivity of the SHG signal to the direction of the Néel vector, the SHG can be utilized to detect the reversal of the Néel vector in the AFM materials, which is an important issue for AFM spintronics. Second, the calculated BPVE in BiFeO$_3$ are also strong, being larger than some well-known NLO compounds such as BaTiO$_3$, GaAs, CdS and CdSe. Finally, we analyse the origins of the prominent features in the NLO response spectra in terms of the calculated quantum geometric quantities. Our interesting findings suggest that the magnetism-driven NLO responses in BiFeO$_3$ are significant, anisotropic and tunable, and that understanding the magnetism-driven components of both SHG and BPVE is essential for their applications in, e.g., multiferroic-based photovoltaic devices.

cond-mat.mtrl-sci↗

arXiv2022

Helicity-tunable spin Hall and spin Nernst effects in unconventional chiral fermion semimetals XY (X=Co, Rh; Y=Si, Ge)

Transition metal monosilicides CoSi, CoGe, RhSi and RhGe in the chiral cubic B20 structure have recently been found to host unconventional chiral fermions beyond spin-1/2 WFs, and also exhibit exotic physical phenomena such as long Fermi arc surface states, GME and quantized CPGE. Thus, exploring novel spin-related transports in these unconventional chiral fermion semimetals may open a new door for spintronics and spin caloritronics. In this paper, we study the intrinsic SHE and SNE in the CoSi family based on ab initio relativistic band structure calculations. First, we find that unlike nonchiral cubic metals, the CoSi family have two independent nonzero SHC (SNC) tensor elements, namely, $σ_{xy}^z$ and $σ_{xz}^y$ ($α_{xy}^z$ and $α_{xz}^y$) instead of one element. Furthermore, the SHC ($σ_{xy}^z$ and $σ_{xz}^y$) and helicity of the chiral structure are found to be correlated, thus enabling SHE detection of structural helicity and also chiral fermion chirality. Second, the intrinsic SHE and SNE in some of the CoSi family are large. In particular, the calculated SHC of RhGe is as large as -140 ($\hbar$/e)(S/cm). The calculated SNC of CoGe is also large, being -1.3 ($\hbar$/e)(A/m K) at room temperature. Due to their semimetallic nature with low electrical conductivity, these topological semimetals may have large spin Hall and spin Nernst angles, being comparable to that of Pt metal. The SHC and SNC of these compounds can also be increased by raising or lowering $μ$ to, e.g., the topological nodes, via either chemical doping or electrical gating. Our findings thus indicate that the CoSi family not only would provide a material platform for exploring novel spin-transports and exotic phenomena in unconventional chiral fermion semimetals but also could be promising materials for developing better spintronic and spin caloritronic devices.

cond-mat.mtrl-sci↗

arXiv2020

Tunable spin Hall and spin Nernst effects in Dirac line-node semimetals XCuYAs (X=Zr, Hf; Y=Si, Ge)

The quaternary arsenide compounds XCuYAs (X=Zr, Hf; Y= Si, Ge) belong to the vast family of the 1111-type quaternary compounds, which possess outstanding physical properties ranging from $p$-type transparent semiconductors to high-temperature Fe-based superconductors. In this paper, we study the electronic structure topology, spin Hall effect (SHE) and spin Nernst effect (SNE) in these compounds based on density functional theory calculations. First we find that the four considered compounds are Dirac semimetals with the nonsymmorphic symmetry-protected Dirac line nodes along the Brillouin zone boundary $A$-$M$ and $X$-$R$ and low density of states (DOS) near the Fermi level ($E_F$). Second, the intrinsic SHE and SNE in some of these considered compounds are found to be large. In particular, the calculated spin Hall conductivity (SHC) of HfCuGeAs is as large as -514 ($\hbar$/e)(S/cm). The spin Nernst conductivity (SNC) of HfCuGeAs at room temperature is also large, being -0.73 ($\hbar$/e)(A/m-K). Moreover, both the magnitude and sign of the SHC and SNC in these compounds can be manipulated by varying either the applied electric field direction or spin current direction. The SHE and SNE in these compounds can also be enhanced by tuning the Fermi level via chemical doping or electric gating. Finally, a detailed analysis of the band-decomposed and $k$-resolved spin Berry curvatures reveals that these large SHC and SNC as well as their notable tunabilities originate largely from the presence of a large number of spin-orbit coupling-gapped Dirac points near the Fermi level as well as the gapless Dirac line-nodes, which give rise to large spin Berry curvatures. Our findings thus suggest that the four XCuYAs compounds not only provide a valuable platform for exploring the interplay between SHE, SNE and band topology but also have promising applications in spintronics and spin caloritronics.

cond-mat.mtrl-sci↗

arXiv2014

Superconductivity at 4K in Pd deficient layered Ta_2Pd_xS_6

Here in this short note, we report on the low dimensional 4d and 5d transition metals-chalcogenide based compounds i.e., Ta2PdxS6, showing semiconducting to superconducting transition around 4K with upper critical field outside Pauli paramagnetic limit. It seems couple of different superconducting phases do exist in these new set of compounds. Our short note in this regards is thought provoking, asking to explore various unearthed possible superconducting phases in (Nb/Ta)2Pdx(S/Se/Te)y systems.

cond-mat.supr-con↗