Density functional theory and pseudopotentials: A panacea for calculating properties of materials

Conference · Fri Sep 01 00:00:00 EDT 1995

OSTI ID:132749

Cohen, M L ^[1]

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1. Univ. of California, Berkeley, CA (United States). Dept. of Physics

Although the microscopic view of solids is still evolving, for a large class of materials one can construct a useful first-principles or ``Standard Model`` of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulae to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented.

• Research Organization: Lawrence Berkeley Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 132749
• Report Number(s): LBL--37738; CONF-9508188--1; ON: DE96002277; CNN: Grant No. DMR95-20554
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
BAND THEORY
BCS THEORY
CARBON
CARBON NITRIDES
CRYSTAL STRUCTURE
ELECTRON-PHONON COUPLING
ELECTRONIC STRUCTURE
FULLERENES
LATTICE PARAMETERS
MATHEMATICAL MODELS
MECHANICAL PROPERTIES
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
RESEARCH PROGRAMS
SEMICONDUCTOR MATERIALS
SOLID STATE PHYSICS
SOLIDS
SUPERCONDUCTIVITY
SURFACES
TRANSITION TEMPERATURE
USES