803 results
Showing 1–20 · 0.27 seconds · RSS
Advances in Condensed Matter Physics
Scopus
ISSN 1687-8108 · Wiley · 803 articles in the index
-
Journal Article
Exploring CsSnCl3 as a Lead-Free Halide Perovskite: Insights From Density Functional Theory
In this study, we investigate the structural, electronic, and elastic properties of the lead-free halide perovskite CsSnCl3 using first-principles calculations based on density functional theory (DFT). The frequency-dependent optical properties were evaluated through the complex dielectric function…
-
Journal Article
Defect Suppression and Optoelectronic Tuning in β-In2S3 Thin Films via Controlled Thermal Annealing
This study systematically investigates the influence of postdeposition thermal annealing on the structural evolution and optoelectronic properties of thermally evaporated β-In2S3 thin films deposited on BK7 glass substrates at 250°C. The as-deposited films were annealed at 400°C for 30 and 60 min…
-
Journal Article
Metallic Nature and Optical Anisotropy in CsLa: A CASTEP-Based Investigation
We highlight a theoretical investigation of the structure, electronic states, and optical response of the polar intermetallic complex CsLa in this article. The proposed hexagonal noncentrosymmetric structure has been optimized using density functional theory (DFT) in the framework of GGA and…
-
Journal Article
Acoustic Phonon Wave Attenuation in One-Dimensional Antiferromagnet: Effects of DM Interaction on Magnon-Phonon Coupling Factor
The study of one-dimensional (1D) multiferroic spin chain systems exhibiting magnetoelectric coupling continues to be a primary emphasis in condensed matter physics. The interplay between magnetic and elastic degrees of freedom, the so-called magnon-phonon coupling, plays an important role in…
-
Journal Article
Facile Deposition of SnS Thin Film by USP Method and Its Application in Heterojunction Solar Cells
The morphological, structural, and optical characterization of the SnS thin film deposited by the ultrasonic spray pyrolysis (USP) method was carried out. Simple and inexpensive commercial ultrasonic nano-mist device was used to deposit SnS thin film. The solution procedure was developed to obtain…
-
Journal Article
Influence of the Chalcogen Anion on the Structural, Electronic, Phonon, Thermal, and Optical Properties of Yttrium Hydride Chalcogenides Material YHX (X = S, Se, and Te): A First-Principles Study
The structural, electronic, vibrational, optical, and thermodynamic properties of yttrium hydrogen chalcogenides (YHS, YHSe, and YHTe) are systematically investigated using first-principles density functional theory (DFT), with phonon and thermodynamic properties determined using Phonopy…
-
Journal Article
Multiscale Magnetic Phase Stability in (Ga,Mn)As Dilute Magnetic Semiconductors: A Monte Carlo and Atomistic Spin Dynamics Study
Understanding finite-temperature magnetism in dilute magnetic semiconductors (DMSs) is critical for the development of next-generation spintronic devices. In this work, a multiscale computational framework combining Monte Carlo (MC) simulations and atomistic spin dynamics (ASDs) is developed to…
-
Journal Article
Effect of Indium Substitution on Enhancing the Critical Temperature of Y-123 Cuprates up to 104.8 K
The objective of this study is to investigate the structural and electrical characteristics of the superconducting compound Y1 − xInxBa2Cu3O7 + δ (x = 0, 0.1, 0.2, 0.3, and 0.4), synthesized via the standard solid-state reaction method. The critical transition temperature and energy gap were…
-
Journal Article
Electronic and Optical Tuning in CsXF3 (X = Sn, Ge, Zn, Sr) Cubic Fluoride Perovskites: A DFT Approach
Lead-free cubic CsXF3 (X = Sn, Ge, Zn, Sr) fluoride perovskites are promising, environmentally friendly candidates for sustainable optoelectronic technologies. In this work, their structural, energetic, lattice dynamical, and broadband optical properties are systematically investigated using…
-
Journal Article
Computational Study of the Electronic, Optical, and Mechanical Properties of InCuX2 (X = S, Se, Te) via Ab Initio Methods
First-principles density functional theory (DFT) calculations were performed to examine the structural, electronic, optical, and mechanical properties of tetragonal InCuX2 compounds (X = S, Se, Te). The results of the band structure and density of states (DOS) calculations confirm metallic behavior…
-
Journal Article
Phase Transitions in the Spin-1/2 Heisenberg Antiferromagnet on the Square Lattice
The nature of the intermediate ground-state phase in the spin-1/2 frustrated square lattice model has long been debated. We investigate the phase diagram of this model using cluster density matrix embedding theory (CDMET). Two antiferromagnetic phases are directly identified from our analysis of…
-
Journal Article
Double Quantum Dot–Metal Nanoparticle as a Heat Source
As a heater, a theoretical double quantum dot–metal nanoparticle (DQD-MNP) structure is proposed. The work is performed using our laboratory MATLAB software, MAOUD-37, which is recognized for its accurate representation of material properties. The energy difference ΔT is studied for many matrices…
-
Journal Article
Towards Rare-Earth-Doped Optoelectronics: GGA+U Analysis of Eu3+-Doped ZnO Nanomaterials
This study employs first-principles density functional theory (DFT) within the GGA + U framework to systematically investigate the structural, electronic, and optical properties of Eu3+-doped ZnO at concentrations of 3.13%, 4.17%, and 6.25%. The calculated lattice parameters and band gap of…
-
Journal Article
Electronic Structures of Framework-Substituted Type-I Tin Clathrate Semiconductors
Density functional theory (DFT) calculations within the local density approximation (LDA) method were employed to investigate the electronic structure and tuning mechanisms of framework-substituted Type-I tin–based clathrates. The calculation reveals that Ga (or Al) preferentially occupies Wyckoff…
-
Journal Article
Semiconducting and Optomechanical Insights Into Rare-Earth Copper Oxy-Sulfates for Advanced Energy Technologies
In this study, DFT approach is used by applying Kohn–Sham/Hartree–Fock-coupled perturbation method within generalized gradient approximation (GGA)–Perdew Burke Ernzerhof (PBE) and GGA + U functional to estimate structural, optical, electronic, mechanical, and thermodynamic properties of…
-
Journal Article
Analysis of the Physical, Structural, and Optical Characteristics of ACdF3 (A = Cu, Li, and Fr) Metal Halide Perovskites: A DFT Investigation
The study focuses on analyzing the physical, structural, and optical characteristics of ACdF3 (A = Cu, Li, and Fr) metal halide perovskites. The computed lattice constants exhibit converging results with the values of the existing literature, which exhibits the precision and dependability of the…
-
Journal Article
Modeling Impurity Effects in Graphene Quantum Dots: A Python Framework for Impurity-Induced Valley Splitting and Quantum Transport
We present a Python based open-source framework to model impurity effects in graphene quantum dots (GQDs). The framework integrates tight-binding and continuum Dirac models to simulate Coulombic and magnetic impurity potentials, enabling detailed analysis of valley splitting, local density of…
-
Journal Article
Exploration of the Electronic Properties and Optical Conductivity of LaSb
We report a first-principles investigation of the electronic structure and optical properties of lanthanum antimonide (LaSb). Band structure and density of states (DOS) calculations, performed with and without spin–orbit coupling (SOC), confirm its metallic nature dominated by La-d and Sb-p states…