Related papers: Half-metallic compositional ranges for selected He…
Alloying enables engineering of the electronic structure of semiconductors for optoelectronic applications. Due to their similar lattice parameters, the two-dimensional semiconducting transition metal dichalcogenides of the MoWSeS group…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties…
In this study, we employ the Wien2k code to conduct ab-initio study of a novel potential all-d-metal Heusler alloy Co$_2$MnNb. The analysis utilizes the comparison of local spin density approximations (LDA) with Perdew-Burke-Ernzerh…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
Landau Fermi liquid theory, with its pivotal assertion that electrons in metals can be simply understood as independent particles with effective masses replacing the free electron mass, has been astonishingly successful. This is true…
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…
We study the effect of the non-magnetic 3\textit{d} atoms on the magnetic properties of the half-metallic (HM) semi-Heusler alloys Co$_{1-x}$Cu$_{x}$MnSb and Ni$_{1-x}$Cu$_{x}$MnSb ($0 \leq x \leq 1$) using first-principles calculations. We…
We propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We…
In this work, we present structural, electronic, magnetic, mechanical and transport properties of equiatomic quaternary Heusler alloy, CoRhMnGe using both theoretical and experimental techniques. A detailed structural analysis is performed…
Using state-of-the-art first-principles calculations we study the properties of the ferromagnetic Heusler compounds NiYSi where Y stands for V, Cr or Mn. NiCrSi and NiMnSi contrary to NiVSi are half-metallic at their equilibrium lattice…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…
Nodal semimetals, materials systems with nodal-point or -line Fermi surfaces, are much sought after for their novel transport and topological properties. Identification of experimental materials candidates, however, has mainly relied on…
Topological nodal-line semimetals are characterized by symmetry-protected one-dimensional band-touching lines or loops, which give rise to their peculiar Fermi surfaces at low energies. Furthermore, if time-reversal or inversion symmetry…
With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…
Engineering of magnetic materials for developing better spintronic applications relies on the control of two key parameters: the spin polarization and the Gilbert damping responsible for the spin angular momentum dissipation. Both of them…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
Electron correlations amplify quantum fluctuations and, as such, they have been recognized as the origin of a rich landscape of quantum phases. Whether and how they lead to gapless topological states is an outstanding question, and a…