We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO...

For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low- density polymorphs is not due to significant structural or energetic limitations. Using databases of periodic networks as sources of novel crystal stru...

 First principle calculations of nanolayered ZnO polymorphs (Wurzite–, Zincblende–, Rocksalt–structures) in the scheme of density functional theory were performedwith the help of full potential linear augmented plane wave (FP-LAPW) method. Theexchange - correlation potential is described by generalized gradient approximation asproposed by Perdew–Burke–Ernzrhof (GGA–PBE) and modified Becke–Johns...

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 properties of MgO, ZnO, and CdO in rocksalt, cesium chloride, zinc blende, and wurtzite structure. In the case of MgO we also examine the nickel arsenide structu...

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 properties of MgO, ZnO, and CdO in rocksalt, cesium chloride, zinc blende, and wurtzite structure. In the case of MgO we also examine the nickel arsenide structur...

Abstract The energy landscape concept is increasingly valuable in understanding and unifying the structural, thermodynamic dynamic properties of inorganic solids. We present a range examples which include (i) structure prediction new bulk phases including carbon nitrides, phosphorus carbides, LiMgF 3 low-density, ultra-flexible polymorphs B 2 O 3, (ii) graphene related forms ZnO, ZnS other comp...

Anatase, one of the polymorphs titanium dioxide (TiO2), has become most widely used semiconductor for photocatalytic materials due to its chemical and physical properties. However, researchers have been studying use alternative (e.g., ZnO, N-doped, C-doped TiO2) improve activity cementitious materials. In this paper, we propose a modification lightweight concrete by introducing mixed phases dio...