Accession Number : ADA300323

Title :   First Principles Calculations Using Linear Response Theory for Ferroelectrics.

Descriptive Note : Final rept. 1 Oct 90-31 Oct 94,

Corporate Author : COLLEGE OF WILLIAM AND MARY WILLIAMSBURG VA DEPT OF PHYSICS

Personal Author(s) : Krakauer, Henry

PDF Url : ADA300323

Report Date : 30 JAN 1995

Pagination or Media Count : 12

Abstract : To advance the fundamental understanding of the electronic bonding, atomic geometry and vibrational properties of ferroelectrics, a first principles linear response approach based on the linearized augmented plane wave (LAPW) method was developed and applied. Ferroelectrics, linear response theory, density functional theory.

Descriptors :   *CHEMICAL BONDS, *FERROELECTRIC MATERIALS, COMPUTATIONS, MOLECULAR VIBRATION, THEORY, AUGMENTATION, PROBABILITY DENSITY FUNCTIONS, RESPONSE, LINEARITY, PLANE WAVES.

Subject Categories : Physical Chemistry
      Electricity and Magnetism

Distribution Statement : APPROVED FOR PUBLIC RELEASE