Pressure dependence of the lattice dynamics of ZnO: An ab initio approach
نویسندگان
چکیده
J. Serrano, A. H. Romero, F. J. Manjón, R. Lauck, M. Cardona,* and A. Rubio Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany Advanced Materials Department, IPICyT, Camino a la presa San José 2055, 78216 San Luis Potosı́, San Luis Potosi, Mexico Departamento de Fı́sica Aplicada, Universitat Politècnica de València, EPSA, ES-03801 Alcoy, Spain Departamento Fı́sica de Materiales, Facultad de Ciencias Quı́micas, Universidad del Paı́s Vasco, Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, E-20018 San Sebastián, Basque Country, Spain ~Received 20 November 2003; published 30 March 2004!
منابع مشابه
Se p 20 04 The axial ratio of hcp iron at the conditions of the Earth ’ s inner core
We present ab initio calculations of the high-temperature axial c/a ratio of hexagonalclose-packed (hcp) iron at Earth’s core pressures, in order to help interpret the observed seismic anisotropy of the inner core. The calculations are based on density functional theory, which is known to predict the properties of high-pressure iron with good accuracy. The temperature dependence of c/a is deter...
متن کاملInvestigation of effect of magnetic ordering on structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) using ab initio method
Structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) were studied for each of three magnetic configurations nonmagnetic, ferromagnetic, and antiferromagnetic by using density functional theory in generalized gradient approximations (GGA) and strong correlation correction (GGA + U). Due to magnetic transition from antiferromagnetic to nonmagnetic phase, an electr...
متن کاملVolume and pressure dependence of ground-state and lattice-dynamical properties of BaF2 from density-functional methods
We have performed an ab initio study of BaF2 by employing different program packages. Ground-state and lattice-dynamical properties are obtained from ab initio density-functional theory within local-density approximation LDA and generalized-gradient approximation GGA employing pseudopotentials and plane-wave basis sets, the electronic properties also from full-potential LAPW+LMTO methods. The r...
متن کاملAn experimental and theoretical study on the physical properties of Al doped ZnO thin films
In this research, ZnO thin films with Al impurity as dopant were coated onto cleaned glass substrates by the spray pyrolysis technique. Crystal structure of the thin films was studied via XRD, and UV-vis spectroscopy was carried out to investigate their optical properties. Finally, in order to study the effect of Al impurity in ZnO thin films, the band structures of both pure and doped systems ...
متن کاملAb initio simulation of pressure-induced low-energy excitations in amorphous silicon
Extensive experimental and theoretical investigations have made considerable progress toward understanding the nature of vibrational dynamics of amorphous silicon (a-Si). However, the changes in the vibrational spectrum of a-Si with external perturbations need to be explored. An investigation of a-Si under pressure is, therefore, important to understand not only changes in the vibrational spect...
متن کامل