Theoretical Investigations of Lattice Dynamical and Optical Properties of Solids and the Stability and Doping of Semiconductors

9319404马拉杜丁这项建议涉及材料理论的几个方面：晶体中的非谐相互作用、固体的光学性质和半导体系统的掺杂。(1)第一性原理计算Al和Cu中的非谐力常数和声子线宽。(1B)将尝试计算硅中的超声波衰减。(2)研究磁场中n型半导体中的非互易光子能带结构效应。(2B)研究无限周期介质棒阵列中的光局域化。(3A)从弹性能效应的角度考察沉积在半导体衬底上的III-V半导体三元合金的稳定性。(3B)研究硅中硼的平衡掺杂，特别考虑振动对自由能的贡献。%此建议涉及特定系统中各种材料属性的计算。它分为三个大的领域。第一个问题涉及金属和半导体的振动特性--特别是硅中的声音是如何衰减的，以及简单金属中的振动是如何谐和的。第二个问题涉及如何在精心构造的周期性材料中捕获或操纵光。第三个研究吸附在其他半导体上的半导体合金的稳定性，以及为什么很难在硅中掺入硼(如果可以实现的话，这是一种有用的掺杂剂)。***

9319404 Maradudin This proposal concerns several aspects of materials theory; anharmonic interactions in crystals, optical properties of solids and the doping of semiconductor systems. (1a) First principles calculations of the anharmonic force constants and phonon linewidths in Al and Cu will be performed. (1b) Calculations of the ultrasonic attenuation in Si will be attempted. (2a) The nonreciprocal photonic band structure effects in n-type semiconductors in magnetic fields will be investigated. (2b) Light localization in infinite periodic arrays of dielectric rods will be studied. (3a) The stability of ternary alloys of III-V semiconductors deposited on semiconductor substrates will be examined from the point of view of elastic energy effects. (3b) The equilibrium doping of boron in silicon will be studied taking special account of vibrational contributions to the free energy. %%% This proposal concerns the calculation of a wide variety of materials properties in specific systems. It is divided into three broad areas. The first concerns vibrational properties of metals and semiconductors - specifically how sound is attenuated in silicon and how harmonic are the vibrations in simple metals. The second involves how light may be trapped or may be manipulated in carefully constructed periodic materials. The third studies the stability of semiconductor alloys that are adsorbed on other semiconductors and why it is difficult to dope silicon with boron (a useful dopant if it could be achieved). ***