Ab initio calculation of optical absorption in semiconductors: A density-matrix description

نویسندگان

چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors

An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle band structure calculation and is based on the relevant Bethe-Salpeter equation. An application to bulk silicon shows a substantial improvement with respect to previous calculations in the description of the experimental s...

متن کامل

Ab initio study & Density functional investigational of Adenine & Thymine; Comparison of primitive Gaussian and NBO calculation

We have performed quantum-chemical ab initio in various basis sets at the Hartree-Fock andB3LYP levels for Adenine and Thymine with the program GAUSSIAN98. The Dipole,Quadrupole, Octapole and Hexadecapole moments and primitive in nine basis sets for thesemolecules are presented. The most stabilized forms of these molecules are observed in 6-311++G** basis set. We have evaluated coefficient hybr...

متن کامل

Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides

André Schleife and Friedhelm Bechstedt Journal of Materials Research / Volume 27 / Issue 17 / 2012, pp 2180 ­ 2189 DOI: 10.1557/jmr.2012.147 Link to this article: http://journals.cambridge.org/abstract_S0884291412001471 How to cite this article: André Schleife and Friedhelm Bechstedt (2012). Ab initio description of quasiparticle band structures and optical near­ edge absorption of transparent ...

متن کامل

Ab initio thermal transport in compound semiconductors

We use a recently developed ab initio approach to calculate the lattice thermal conductivities of compound semiconductors. An exact numerical solution of the phonon Boltzmann transport equation is implemented, which uses harmonic and anharmonic interatomic force constants determined from density functional theory as inputs. We discuss the method for calculating the anharmonic interatomic force ...

متن کامل

The ab-initio density matrix renormalization group in practice.

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of a...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Physical Review B

سال: 2001

ISSN: 0163-1829,1095-3795

DOI: 10.1103/physrevb.64.205305