相关论文: Phase Diagram of Boron Carbide With Variable Carbo…

Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…

It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…

We present Monte Carlo (MC) simulation studies of phase separation in binary (AB) mixtures with bond-disorder that is introduced in two different ways: (i) at randomly selected lattice sites and (ii) at regularly selected sites. The Ising…

We study hardcore bosons on a triangular ladder at half filling in the presence of a frustrating hopping term and a competing nearest neighbor repulsion $V$ which promotes crystallization. Using the finite-size density-matrix…

In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…

Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…

The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…

We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…

We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…

We propose a new route to achieve the superconducting state in Boron-rich solids, the hole doping of B$_{12}$ icosahedra. For this purpose we consider a prototype metallic phase of B$_{13}$C$_2$. We show that in this compound the Boron…

Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…

It is well known that the spatial distribution of the carbon-binder domain (CBD) offers a large potential to further optimize lithium-ion batteries. However, it is challenging to reconstruct the CBD from tomographic image data obtained by…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

We report on a comprehensive study of the phase structure of cold, dilute nuclear matter featuring a SD condensate at non-zero isospin asymmetry, within wide ranges of temperatures and densities. We find a rich phase diagram comprising…

Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…

Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…

Quantum phases of ultracold bosons with repulsive interactions in lattices in the presence of quenched disorder are investigated. The disorder is assumed to be caused by the interaction of the bosons with impurity atoms having a large…

In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms. Meanfield results…

From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a…

We study the phase diagram of the proton--neutron interacting boson model (IBM--2) with special emphasis on the phase transitions leading to triaxial phases. The existence of a new critical point between spherical and triaxial shapes is…