arXiv subjects

Madhav Prasad Ghimire

Publications and source records attributed to Madhav Prasad Ghimire.

18 recordsLinked to original sources

arXiv2025

Large anomalous Hall conductivity in Weyl ferrimagnet Cs$_{2}$Co$_{3}$S$_4$ predicted by density-functional calculations

The identification of topological Weyl semimetals has recently gained considerable attention. Here, we report the results of density-functional theory calculations regarding the magnetic properties, the electronic structure, and the intrinsic anomalous Hall conductivity of the title compound, which was synthesized already 50 years ago but received little attention, hitherto. We found Cs$_{2}$Co$_{3}$S$_4$ to be a ferrimagnetic half-metal with a total spin magnetic moment of about 3 $μ_B$ per formula unit. It shows energy band gap of 0.36 eV in the majority-spin channel and a pseudo-gap at the Fermi level in the minority-spin channel. We identified several sets of low-energy Weyl points and traced their dependence on the direction of magnetization. The intrinsic anomalous Hall conductivity is predicted to reach a magnitude up to 500 $Ω^{-1}$cm$^{-1}$, which is comparable to values obtained in other celebrated Weyl semimetals.

cond-mat.mtrl-sci↗

arXiv2025

Cost-effective Deep Learning Infrastructure with NVIDIA GPU

The growing demand for computational power is driven by advancements in deep learning, the increasing need for big data processing, and the requirements of scientific simulations for academic and research purposes. Developing countries like Nepal often struggle with the resources needed to invest in new and better hardware for these purposes. However, optimizing and building on existing technology can still meet these computing demands effectively. To address these needs, we built a cluster using four NVIDIA GeForce GTX 1650 GPUs. The cluster consists of four nodes: one master node that controls and manages the entire cluster, and three compute nodes dedicated to processing tasks. The master node is equipped with all necessary software for package management, resource scheduling, and deployment, such as Anaconda and Slurm. In addition, a Network File Storage (NFS) system was integrated to provide the additional storage required by the cluster. Given that the cluster is accessible via ssh by a public domain address, which poses significant cybersecurity risks, we implemented fail2ban to mitigate brute force attacks and enhance security. Despite the continuous challenges encountered during the design and implementation process, this project demonstrates how powerful computational clusters can be built to handle resource-intensive tasks in various demanding fields.

cs.DC↗

arXiv2024

Electronic and optical properties of ternary kagome Rb2Ni3S4: a density functional study

The application of semiconductors with optical properties has grown significantly in the development of semiconductor photovoltaics. Here, we explore the electronic and optical properties of ternary transition metal sulfide Rb$_{2}$Ni$_{3}$S$_4$ by means of density functional theory. From the structural perspective, Ni atoms are found to form a kagome-like lattice in a two-dimensional plane of Rb$_{2}$Ni$_{3}$S$_4$. From our calculations, Rb$_{2}$Ni$_{3}$S$_4$ is found to be a semiconductor with an indirect band gap of $\sim$0.67 eV. Strong hybridization was observed between the S-3\textit{p} with the Ni-3$d_{xz}$ and Ni-3$d_{yz}$ orbitals. Interestingly, a flat band was noticed below the Fermi level demonstrating one significant feature of kagome lattice. From the optical calculations, Rb$_{2}$Ni$_{3}$S$_4$ is found to exhibit optical activity in both the visible and lower ultraviolet regions of the incident photon energies. The optical response suggests this material may be a potential candidate for opto-electronic device, given its ability to interact with light across a broad range of wavelengths. This work is expected to motivate the experimental group for transport measurements and may provide a new foundation in optics.

cond-mat.mtrl-sci↗

arXiv2023

Large anomalous Hall effect in single crystals of the kagome Weyl ferromagnet Fe$_3$Sn

The material class of kagome metals has rapidly grown and has been established as a field to explore the interplay between electronic topology and magnetism. In this work, we report a combined theoretical and experimental study of the anomalous Hall effect of the ferromagnetic kagome metal Fe$_3$Sn. The compound orders magnetically at 725 K and presents an easy-plane anisotropy. Hall measurements in single crystals below room temperature yield an anomalous Hall conductivity $σ_{xy}\sim500\,(Ω\textrm{cm})^{-1}$, which is found to depend weakly on temperature. This value is in good agreement with the band-intrinsic contribution obtained by density-functional calculations. Our calculations also yield the correct magnetic anisotropy energy and predict the existence of Weyl nodes near the Fermi energy.

cond-mat.mtrl-sci↗

arXiv2023

Weyl Metal Phase in Delafossite Oxide PtNiO$_2$

On the basis of density functional theory calculations we predict Weyl points in rhombohedral structure of PtNiO$_2$ having symmorphic symmetry. From the formation energy and phonon calculations, PtNiO$_2$ is found to be structurally stable. The magnetic ground state is ferromagnetic with an effective magnetic moment of 1.01 $μ_B$ per unit cell. The electronic structure shows major contributions from Pt-$5d$, Ni-$3d$ and O-$2p$ orbitals with band crossing close to the Fermi level. The orbital contribution around 8 eV above the Fermi level are from the Pt-$s,p$ orbitals forming a kagome like electronic structure confirmed by surface Fermi surface spectral function. We found 20 pairs of confirmed Weyl nodes along the magnetic easy axis [100]. These results are expected to provide a useful and exciting platform for exploring and understanding the magnetic Weyl physics in delafossites.

cond-mat.mtrl-sci↗

arXiv2022

CoTe2: A quantum critical Dirac metal with strong spin fluctuations

Quantum critical points separating weak ferromagnetic and paramagnetic phases trigger many novel phenomena. Dynamical spin fluctuations not only suppress the long-range order, but can also lead to unusual transport and even superconductivity. Combining quantum criticality with topological electronic properties presents a rare and unique opportunity. Here, by means of ab initio calculations and magnetic, thermal, and transport measurements, we show that the orthorhombic CoTe$_2$ is close to ferromagnetism, which appears suppressed by spin fluctuations. Calculations and transport measurements reveal nodal Dirac lines, making it a rare combination of proximity to quantum criticality and Dirac topology.

cond-mat.str-el↗

arXiv2021

Pressure-induced creation and annihilation of Weyl points in Td- and 1T"-Mo0.5W0.5Te2

By means of first-principles density-functional theory calculations, we investigate the role of hydrostatic pressure on the electronic structure of Td (Pmn21 ) and 1T" (Pm) phases of Weyl semimetal Mo0.5 W0.5 Te2 , which is a promising material for phase-change memory technology and superconductivity. We particularly focus on changes occurring in the distribution of the gapless Weyl points (WPs) within 0 to 45 GPa pressure range. We further investigate the structural phase transition and lattice dynamics of the Td and 1T" phases within the aforementioned pressure range. Our calculations suggest that both the Td and 1T" phases of Mo0.5 W0.5 Te2 host four WPs in their full Brillouin zone at zero pressure. The total number of WPs increases to 44 (36) with increasing pressure via pair creation up to 20 (15) GPa for the T d (1T 00 ) phase, and beyond this pressure pair annihilation of WPs starts occurring leaving only 16 WPs at 45 GPa in both phases. The enthalpy versus pressure data reveal that the 1T 00 phase is more favorable below the critical pressure of 7.5 GPa, however, beyond this critical pressure the Td phase becomes enthalpically favorable. We also provide the calculated x-ray diffraction spectra along with the calculated Raman- and infrared-active phonon frequencies to facilitate the experimental identification of the studied phases.

cond-mat.mtrl-sci↗

arXiv2021

Rhodium based half-Heusler alloys as possible optoelectronic and thermoelectric materials

On the basis of density functional theory and semi-classical Boltzmann theory, we have investigated the structural, elastic, electronic, optical and thermoelectric properties of 18--valence electron count rhodium based half-Heusler alloys focusing on RhTiP, RhTiAs, RhTiSb, and RhTiBi. The absence of imaginary frequencies in the phonon dispersion curve for these system verifies that they are structurally stable. RhTiP is ductile in nature, while others are brittle. The alloys are found to be semiconducting with indirect band gaps ranging from 0.94 to 1.01 eV. Our calculations suggest these materials to have high absorption coefficient and optical conductivity in the ultraviolet as well as visible region. While considering thermoelectricity, we found that $p$--type doping is more favorable in improving the thermoelectric properties. The calculated values of power factor with $p$-type doping are comparable to some of the reported half-Heusler materials. The optimum figure of merit \zt\ is $\sim1$ for RhTiBi suggesting it as a promising candidate for thermoelectric applications while RhTiP, RhTiAs, and RhTiSb with optimum \zt \ values between 0.38 to 0.67 are possible candidates for use in thermoelectric devices.

cond-mat.mtrl-sci↗

arXiv2021

Ferromagnetic helical nodal line and Kane-Mele spin-orbit coupling in kagome metal Fe3Sn2

The two-dimensional kagome lattice hosts Dirac fermions at its Brillouin zone corners K and K', analogous to the honeycomb lattice. In the density functional theory electronic structure of ferromagnetic kagome metal Fe$_3$Sn$_2$, without spin-orbit coupling we identify two energetically split helical nodal lines winding along $z$ in the vicinity of K and K' resulting from the trigonal stacking of the kagome layers. We find that hopping across A-A stacking introduces a layer splitting in energy while that across A-B stacking controls the momentum space amplitude of the helical nodal lines. The effect of spin-orbit coupling is found to resemble that of a Kane-Mele term, where the nodal lines can either be fully gapped to quasi-two-dimensional massive Dirac fermions, or remain gapless at discrete Weyl points depending on the ferromagnetic moment orientation. Aside from numerically establishing Fe$_3$Sn$_2$ as a model Dirac kagome metal, our results provide insights into materials design of topological phases from the lattice point of view, where paradigmatic low dimensional lattice models often find realizations in crystalline materials with three-dimensional stacking.

cond-mat.mtrl-sci↗

arXiv2020

Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ

We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann transport equation with constant relaxation time approximation, validated by NiTiSn. The chosen half-Heuslers are found to be an indirect band gap semiconductor, and the lattice thermal conductivity is comparable with the state-of-the-art thermoelectric materials. The estimated power factor for NiScP, NiScAs, and NiScSb reveals that their thermoelectric performance can be enhanced by appropriate doping rate. The value of ZT found for NiScP, NiScAs, and NiScSb are 0.46, 0.35, and 0.29, respectively at 1200 K.

cond-mat.mtrl-sci↗

arXiv2020

Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys

The study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural stability of the alloys were considered wherein ferromagnetic state is found to stable. The half-metallic states are observed from the density of states and band structure calculations. The total magnetic moments found for all studied compounds are 1 $μ_B$/f.u., which obey Slating-Pauling rule for semi-Heusler with ferromagnetic behavior. The calculated elastic constant C$_{ij}$, cohesive energy, and formation energy confirmed that these materials are mechanically stable. Among the four system, MnNbAs is found to have the highest ductility while the remaining systems are found to be brittle in nature. These properties confirmed that among others, MnNbAs is one of the novel candidate for spintronic devices applications.

cond-mat.mtrl-sci↗

arXiv2020

Room-temperature ferrimagnetism of anti-site-disordered Ca2MnOsO6

Room-temperature ferrimagnetism was discovered for the anti-site-disordered perovskite Ca2MnOsO6 with Tc = 305 K. Ca2MnOsO6 crystallizes into an orthorhombic structure with a space group of Pnma, in which Mn and Os share the oxygen-coordinated-octahedral site at an equal ratio without a noticeable ordered arrangement. The material is electrically semiconducting with variable-range-hopping behavior. X-ray absorption spectroscopy confirmed the trivalent state of the Mn and the pentavalent state of the Os. X-ray magnetic circular dichroism spectroscopy reveals that the Mn and Os magnetic moments are aligned antiferromagnetically, thereby classifying the material as a ferrimagnet which is in accordance with band structure calculations. It is intriguing that the magnetic signal of the Os is very weak, and that the observed total magnetic moment is primarily due to the Mn. The Tc = 305 K is the second highest in the material category of so-called disordered ferromagnets such as CaRu1-xMnxO3, SrRu1-xCrxO3, and CaIr1-xMnxO3, and hence, may support the development of spintronic oxides with relaxed requirements concerning the anti-site disorder of the magnetic ions.

cond-mat.str-el↗

arXiv2020

Reentrant spin reorientation transition and Griffiths-like phase in antiferromagnetic TbFe$_{0.5}$Cr$_{0.5}$O$_3$

The perovskite TbFe$_{0.5}$Cr$_{0.5}$O$_3$ shows two anomalies in the magnetic susceptibility at $T_N$ = 257K and $T_{SR}$ = 190K which are respectively, the antiferromagnetic and spin reorientation transition that occur in the Fe/Cr sublattice. Analysis of the magnetic susceptibility reveals signatures of Griffiths-like phase in this compound. Neutron diffraction analysis confirms that, as the temperature is reduced from 350K, a spin reorientation transition from $Γ_2$ (F$_x$, C$_y$, G$_z$) to $Γ_4$ (G$_x$, A$_y$, F$_z$) occurs at $T_N$ = 257K and subsequently, a second spin reorientation takes place from $Γ_4$ (G$_x$, A$_y$, F$_z$) to $Γ_2$ (F$_x$, C$_y$, G$_z$) at $T_{SR}$ = 190K. The $Γ_2$ (F$_x$, C$_y$, G$_z$) structure is stable until 7.7K where an ordered moment of 7.74(1)$μ_\mathrm B$/Fe$^{3+}$(Cr$^{3+}$) is obtained from neutron data refinement. In addition to the long-range order of the magnetic structure, indication of diffuse magnetic scattering at 7.7K is evident, thereby lending support to the Griffiths-like phase observed in susceptibility. At 7.7K, Tb develops a ferromagnetic component along the crystallographic $a$ axis. Thermal conductivity, and spin-phonon coupling of TbFe$_{0.5}$Cr$_{0.5}$O$_3$ through Raman spectroscopy are studied in the present work. An antiferromagnetic structure with ($\uparrow \downarrow \uparrow \downarrow$) arrangement of Fe/Cr spins is found in the ground state through first-principles energy calculations which supports the experimental magnetic structure at 7.7K. The spin-resolved total and partial density of states are determined showing that TbFe$_{0.5}$Cr$_{0.5}$O$_3$ is insulating with a band gap of $\sim 0.12$ (2.4) eV within GGA (GGA+$U$) functionals.

cond-mat.mtrl-sci↗

arXiv2019

Dirac fermions and flat bands in the ideal kagome metal FeSn

The kagome lattice based on 3d transition metals is a versatile platform for novel topological phases hosting symmetry-protected electronic excitations and exotic magnetic ground states. However, the paradigmatic states of the idealized two-dimensional (2D) kagome lattice - Dirac fermions and topological flat bands - have not been simultaneously observed, partly owing to the complex stacking structure of the kagome compounds studied to date. Here, we take the approach of examining FeSn, an antiferromagnetic single-layer kagome metal with spatially-decoupled kagome planes. Using polarization- and termination-dependent angle-resolved photoemission spectroscopy (ARPES), we detect the momentum-space signatures of coexisting flat bands and Dirac fermions in the vicinity of the Fermi energy. Intriguingly, when complemented with bulk-sensitive de Haas-van Alphen (dHvA) measurements, our data reveal an even richer electronic structure that exhibits robust surface Dirac fermions on specific crystalline terminations. Through band structure calculations and matrix element simulations, we demonstrate that the bulk Dirac bands arise from in-plane localized Fe-3d orbitals under kagome symmetry, while the surface state realizes a rare example of fully spin-polarized 2D Dirac fermions when combined with spin-layer locking in FeSn. These results highlight FeSn as a prototypical host for the emergent excitations of the kagome lattice. The prospect to harness these excitations for novel topological phases and spintronic devices is a frontier of great promise at the confluence of topology, magnetism, and strongly-correlated electron physics.

cond-mat.str-el↗

arXiv2019

Creating Weyl nodes and controlling their energy by magnetization rotation

As they do not rely on the presence of any crystal symmetry, Weyl nodes are robust topological features of an electronic structure that can occur at any momentum and energy. Acting as sinks and sources of Berry curvature, Weyl nodes have been predicted to strongly affect the transverse electronic response, like in the anomalous Hall or Nernst effects. However, to observe large anomalous effects the Weyl nodes need to be close to or at the Fermi-level, which implies the band structure must be tuned by an external parameter, e.g. chemical doping or pressure. Here we show that in a ferromagnetic metal tuning of the Weyl node energy and momentum can be achieved by rotation of the magnetization. Taking Co$_3$Sn$_2$S$_2$ as an example, we use electronic structure calculations based on density-functional theory to show that not only new Weyl fermions can be created by canting the magnetization away from the easy axis, but also that the Weyl nodes can be driven exactly to the Fermi surface. We also show that the dynamics in energy and momentum of the Weyl nodes strongly affect the calculated anomalous Hall and Nernst conductivities.

cond-mat.mes-hall↗

arXiv2018

Indole moiety induced biological potency in pseudo- peptides derived from 2-amino-2-(1H-indole-2-yl) based acetamides: synthesis, structure and computational investigations

We report the synthesis and theoretical investigations of three novel pseudo-peptide molecules derived from 2-amino-2-(1H-indole-2-yl) acetamides. The compounds were subjected to spectroscopic characterization ($^1$H, $^{13}$C-NMR and MS) and their chemical, electronic, and optical properties have been investigated. To ascertain their potential pharmacological applicability, the prospective reactive centers and molecular sites prone to interaction with water were identified along with possible sensitivity to autoxidation. Further, we have studied the optical response in the presence of different solvents and compared the electronic and optical properties of the pristine molecules. We highlight the subtle dependence of the properties on the structure and composition of these pseudo-peptides. Our results indicate that these molecules have high pharmaceutical potential and could serve as lead components in new drug formulations.

cond-mat.mtrl-sci↗

arXiv2017

Chemical Gating of a Weak Topological Insulator: Bi14Rh3I9

The compound Bi14Rh3I9 has recently been suggested as a weak three-dimensional topological insulator on the basis of angle-resolved photoemission and scanning-tunneling experiments in combination with density functional (DF) electronic structure calculations. These methods unanimously support the topological character of the headline compound, but a compelling confirmation could only be obtained by dedicated transport experiments. The latter, however, are biased by an intrinsic n-doping of the materials surface due to its polarity. Electronic reconstruction of the polar surface shifts the topological gap below the Fermi energy, which would also prevent any future device application. Here, we report the results of DF slab calculations for chemically gated and counter-doped surfaces of Bi14Rh3I9. We demonstrate that both methods can be used to compensate the surface polarity without closing the electronic gap.

cond-mat.mes-hall↗

arXiv2016

Ba2NiOsO6: A Dirac-Mott insulator with ferromagnetism near 100 K

The ferromagnetic semiconductor Ba2NiOsO6 (Tmag ~100 K) was synthesized at 6 GPa and 1500 °C. It crystallizes into a double perovskite structure [Fm-3m; a = 8.0428(1) Å], where the Ni2+ and Os6+ ions are perfectly ordered at the perovskite B-site. We show that the spin-orbit coupling of Os6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te (Tmag < 180 K), the spin-gapless semiconductor Mn2CoAl (Tmag ~720 K), and the ferromagnetic insulators EuO (Tmag ~70 K) and Bi3Cr3O11 (Tmag ~220 K). It is also qualitatively different from known ferrimagnetic insulator/semiconductors, which are characterized by an antiparallel spin arrangement. Our finding of the ferromagnetic semiconductivity of Ba2NiOsO6 should increase interest in the platinum group oxides, because this new class of materials should be useful in the development of spintronic, quantum magnetic, and related devices.

cond-mat.str-el↗