Related papers: Study of the Physical Properties of the EuCoA$_2$A…
In search of better thermoelectric materials, we have systematically investigated the thermoelectric properties of a 122 Zintl phase compound EuCd$_{2}$As$_{2}$ using \textit{ab-initio} density functional theory and semi-classical Boltzmann…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
Half-metallicity, low magnetic damping and high curie temperature (TC) are crucial for application in spintronics and full Heusler alloys in this regard exhibit remarkable properties. Herein, we have considered Co2FeAl (CFA) and Fe2CoAl…
The presence of complexity in the electronic structure of strongly correlated electron system NdCoO$_3$ (NCO) have sparked interest in the investigation of its physical properties. Here, we study the the Seebeck coefficient ($\alpha $) of…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
As the only semimetallic $d^{10}$-based delafossite, AgNiO$_2$ has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_2$ layer that is coupled with a lattice distortion. In…
We investigated the structural, elastic, electronic, vibrational, optical, thermodynamic and a number of thermophysical properties of W2N3 in this study using DFT based formalisms. The mechanical and dynamical stabilities have been…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…
We present a systematic study on the physical properties of EuFe$_{2-x}$Ni$_{x}$As$_{2}$ (0$\leq$\emph{x}$\leq$0.2) by electrical resistivity, magnetic susceptibility and thermopower measurements. The undoped compound EuFe$_{2}$As$_{2}$…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
In this work we reported the structural and electronic properties of the Heusler compound Co2FeGe using the AKAI-KKR code under the GGA approximation. We established that this material presents not only magnetic character but also has a…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
We present anisotropic transport and optical spectroscopy studies on EuCd_2As_2. The measurements reveal that EuCd_2As_2 is a low carrier density semimetal with moderate anisotropic resistivity ratio. The charge carriers experience very…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
The optical and electronic properties of the {\alpha}-SiTe, {\beta}-SiTe, and RX-SiTe_2 are investigated. A detailed analysis of electronic properties is done using standard density functional theory (DFT) and hybrid functional (HSE06)…