相关论文: Interconnection of point defect parameters in soli…

Two models have been proposed for the interconnection of the defect Gibbs energy g^i with bulk properties almost 60 and 30 years ago, respectively. The one, proposed by Zener, assumes that g^i can be accounted for the work that goes into…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

Here, we investigate the following key prediction of a thermodynamical model that interrelates the defect parameters with the bulk elastic and expansivity data: for various defect processes in a given matrix material, a proportionality…

Formation and excitation energies as well charge transition levels, are determined forthe substitutional nitrogen (Ns),the vacancy (V) and related point defects (NV, NVH, N2, N2V and V2) by screened non-local hybrid density functional…

Nitrogen-vacancy center in diamond is a solid state defect qubit with favorable coherence time up to room temperature which could be harnessed in several quantum enhanced sensor and quantum communication applications, and has a potential in…

A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…

We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…

Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…

Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…

A recent experiment [K. C. Lee et al., Science 334, 1253 (2011)] succeeded in detecting entanglement between two macroscopic specks of diamonds, separated by a macroscopic distance, at room temperature. This impressive results is a further…

Various experimental techniques, have revealed that the predominant intrinsic point defects in BaF$_2$ are anion Frenkel defects. Their formation enthalpy and entropy as well as the corresponding parameters for the fluorine vacancy and…

Engineering single atomic defects into wide bandgap materials has become an attractive field in recent years due to emerging applications such as solid-state quantum bits and sensors. The simplest atomic-scale defect is the lattice vacancy…

A thermodynamic measure of the fragility of liquids has recently (Ito et al ref.1) been defined in terms of the temperature dependence of the excess entropy of liquid over crystal, scaled by the excess entropy at the glass transition…

We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…

Although chemical vapor deposition (CVD) is one of the preferred routes to synthetic diamond crystals, a full knowledge of the point defects produced during growth is still incomplete. Here we exploit the charge and spin properties of…

A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock…

We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…

The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…

In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…

Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…