Related papers: Structural, elastic, optical properties and quasip…
The past few years has brought renewed focus on the physics behind the class of materials characterized by long-range interactions and wide regions of low electron density, sparse matter. There is now much work on developing the appropriate…
In an effort to elucidate the rich band structures observed in odd-neutron systems, triaxial projected shell model approach is extended to include three-quasineutron and five-quasiparticle configurations. This extension makes it possible to…
By quantitative low-energy electron diffraction (LEED) we investigate the extensively studied commensurate charge density wave (CDW) phase of trigonal tantalum disulphide (1T-TaS$_2$), which develops at low temperatures with a…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
The electronic and optical properties of the cleavage InAs(110) surface are studied using a semi-empirical tight-binding method which employs an extended atomic-like basis set. We describe and discuss the electronic character of the surface…
Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
There is renewed interest in the structure of the essential amino acid Phenylalanine in the solid state. Three new polymorphs were found in the years 2012 to 2014. Here, we investigate the structure, stability, and energetical ordering of…
We present results from a systematic numerical study of structural properties of an unforced, incompressible, homogeneous, and isotropic three-dimensional turbulent fluid with an initial energy spectrum that develops a cascade of kinetic…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
Experimental, theoretical, and additive-model photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule and the high-energy behavior of the dipole-oscillator-strength density are used to construct…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Elastic properties of materials are an important factor in their integration in applications. Chemical vapor deposited (CVD) monolayer semiconductors are proposed as key components in industrial-scale flexible devices and building blocks of…
We present the electronic band structure of the interfaces $YBa_2Cu_3O_7/GaAs$ (direct gap) and $YBa_2Cu_3O_7/AlAs$ (indirect gap) in different configurations calculated using the Density Functional Theory as in the Wien2k code within the…
We have investigated the electronic structure of the transition metal oxide Ca3Ru2O7 within density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
We investigate the three-dimensional electronic structure of the seminal charge-density-wave (CDW) material 2H-NbSe$_2$ by soft x-ray angle-resolved photoelectron spectroscopy and density-functional theory. Our results reveal the pronounced…