Related papers: Electronic structure and elastic properties of Cd$…
We combined the bond order length strength and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T type WTe$_2$/MoS$_2$ heterostructure.The energy band projection method and…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
Present work provides extensive DFT study of TlReO4 using pseudopotential approach for understanding the structural and vibrational properties and full-potential linearized augmented plane wave method for electronic band structure and…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
Structural, electronic, vibrational and dielectric properties of LaBGeO$_5$ with the stillwellite structure are determined based on \textit{ab initio} density functional theory. The theoretically relaxed structure is found to agree well…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…