1. 
 Ahuja, Rajeev, et al.
(författare)

Optical properties of 4HSiC
 2002

Ingår i: Journal of Applied Physics.  00218979. ; 91:3, s. 20992103

Tidskriftsartikel (refereegranskat)abstract
 The optical band gap energy and the dielectric functions of ntype 4HSiC have been investigated experimentally by transmission spectroscopy and spectroscopic ellipsometry and theoretically by an ab initio fullpotential linear muffintinorbital method. We present the real and imaginary parts of the dielectric functions, resolved into the transverse and longitudinal photon moment a, and we show that the anisotropy is small in 4HSiC. The measurements and the calculations fall closely together in a wide range of energies. © 2002 American Institute of Physics.


2. 
 Apazidis, Nicholas, et al.
(författare)

An experimental and theoretical study of converging polygonal shock waves
 2002

Ingår i: Shock Waves.  09381287. ; 12:1, s. 3958

Tidskriftsartikel (refereegranskat)abstract
 An experimental investigation was carried out to explore the possibility of producing converging polygonal shocks in an essentially twodimensional cavity. Previous calculations by Apazidis and Lesser (1996) suggested that such configurations could be produced by reflecting a cylindrical outgoing shock from a smoothly altered circular boundary, the alteration having ngonal symmetry. In the experiments the outgoing shock was produced by a spark discharge which yielded shocks in the Mach number range from 1.1 to 1.7 at a radius just prior to the reflection. Polygonal shocks were observed as predicted by using a modified form of geometrical shock dynamics, derived in the above paper. In addition, the modified theory was used to calculate the results of an experiment carried out by Sturtevant and Kulkarny (1976). The results of the numerical calculations were found to be in substantial agreement with both experiments, suggesting that the modifications in geometrical shock dynamics for nonuniform flow ahead of an advancing shock are useful in the case of shock focusing. The experiment. also showed that the polygonal shapes were stable in the examined range of shock Mach numbers. a result that may be of importance for a number of practical situations in which shock focusing is present.


3. 
 Belonoshko, Anatoly B., et al.
(författare)

Molecular dynamics study of phase transitions in Xe
 2002

Ingår i: Journal of Chemical Physics.  00219606. ; 117:15, s. 72337244

Tidskriftsartikel (refereegranskat)abstract
 A full account is given of our recent theoretical discovery [A. B. Belonoshko, R. Ahuja, and B. Johansson, Phys. Rev. Lett. 87, 165505 (2001)] of the fccbcc transition in Xe at high pressure and temperature. The interaction model and method for calculating phase boundaries are exhaustively tested by independent methods. The model was carefully checked against experimental data and results of ab initio molecular dynamics and it was found to perform very well. The twophase method employed for finding the melting transition was compared with the robust thermodynamic approach and was found to provide data in exact agreement with the latter. The deviation of the calculated melting curve from the experimental one is quite tolerable at low pressures. After a reinterpretation of the experimental data, our results are also in good agreement with recent diamond anvil cell experiments. At a pressure of around 25 GPa and a temperature of about 2700 K, we find a triple fccbccliquid point. The fccbcc boundary is calculated without reference to the experimental data, in contrast to our previous work, and found to be in nice agreement with previous calculations as well as with the experimental data points, which, however, were interpreted as melting. Our finding concerning the fccbcc transition is confirmed by the direct molecular dynamics simulation of the fcc, bcc, and liquid phases in the same computational cell. In this simulation, it was observed that while the fcc phase melts, the bcc structure solidifies. Since Xe is a typical raregas solid, the fccbcc transition can now be expected for a number of other van der Waals systems, first of all in Ar and Kr. Our finding suggests, that the transition from close packed to bcc structure might be more common at high pressure and high temperature than was previously anticipated. The performed thorough test of methods and models in this study leads us to suggest that the original interpretation of experimental results is erroneous.


4. 
 Dewhurst, J. K., et al.
(författare)

Lattice dynamics of solid xenon under pressure
 2002

Ingår i: Physical Review Letters.  00319007. ; 88:7

Tidskriftsartikel (refereegranskat)abstract
 We use densityfunctional perturbation theory to obtain the phonon spectrum of fcc xenon under pressure. Thermodynamic properties obtained within the quasiharmonic approximation are in fair to good agreement with experiment at zero pressure. The transition pressure from the fcc to hcp phase is predicted to occur at 5 GPa. The fcc structure is found to be dynamically stable up to a pressure of 100 GPa, beyond which the phonon modes at the X and L symmetry points soften. We attribute the observed sluggish kinetics of the fcchcp transition to the small energy difference between the phases as well as to the high dynamical stability of the fcc phase.


5. 
 Grechnev, G. E., et al.
(författare)

Electronic structure, magnetic, and cohesive properties of LixMn2O4 : Theory
 2002

Ingår i: Physical Review B. Condensed Matter and Materials Physics.  10980121. ; 65:17

Tidskriftsartikel (refereegranskat)abstract
 The volume dependent electronic structure of the spineltype lithium manganese oxides LixMn2O4, x=0,0.5,1, is studied ab initio by employing a fullpotential electronic structure method. The electronic structure, total energies, opencircuit voltage, and magnetic moments were obtained for various spin configurations of LixMn2O4 in the cubic spinel structure and the lowtemperature orthorhombic structure. The effect of magnetic ordering on the band structure and structural stability has been investigated and an antiferromagnetic ordering proved to be the ground state of the LixMn2O4 spinels. Our calculations show that the manganese majority t(2g) d band is filled for all LixMn2O4 compounds studied, and the filling of the minority t(2g) band is expected in the lithiation process. The lithium intercalation potential, bulk modulus, magnetic moments, and optical properties are calculated within the itinerant band approach and are found to be in good agreement with available experimental data, indicating, that the densityfunctional theory provides reliable electronic structure of the LixMn2O4 system. The effect of the orthorhombic distortion on electronic structure and magnetism of LiMn2O4 was investigated, and our calculations do not show a substantial charge ordering at the structural transition from the cubic spinel to the orthorhombic structure, as proposed earlier. Instead, the lowtemperature orthorhombic structure is found to possess the lowest energy via a JahnTeller distortion driven by the d band.


6. 
 Guo, J. H., et al.
(författare)

Polarizationdependent softxray absorption of highly oriented ZnO microrod arrays
 2002

Ingår i: Journal of PhysicsCondensed Matter. ; 14:28, s. 69696974

Tidskriftsartikel (refereegranskat)abstract
 Polarizationdependent xray absorption measurements were performed on crystalline ZnO threedimensional arrays consisting of highly oriented microrods as well as on particulate thin films consisting of monodisperse spherical nanoparticles. Strong anisotropic effects have been observed for the highly oriented ZnO rods, but not for the isotropic spherical nanoparticles. Fullpotential calculations of the orbitalresolved xray absorption of a ZnO wurtzite periodic crystal, including Zn 3d among the valence states, show very good agreement with the experimental findings. Comprehensive fundamental knowledge of the electronic structure of ZnO is obtained by probing and demonstrating the orbital symmetry of oxygen and its contribution to the conduction band of this important IIVI semiconductor.


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9. 
 Holm, B., et al.
(författare)

Theory of the ternary layered system TiAlN
 2002

Ingår i: Journal of Applied Physics.  00218979. ; 91:12, s. 98749877

Tidskriftsartikel (refereegranskat)abstract
 We present calculations on the physical properties of Ti4AlN3 obtained from first principles, as well as some general observations concerning this group of materials. We further report mechanical data obtained through numerical simulations for some representative phases, and elaborate on the issue of high pressure stability. By examining the density of states of Ti4AlN3, we conclude that it is a semimetal, and we predict an opening up of the band gap around the Fermi level with increasing pressure.


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