Electronic Structure of AlP Under Pressure Using Semiempirical Method
نویسندگان
چکیده
منابع مشابه
Electronic Structure of Materials under Pressure
Parameter-free calculations based on the density-functional theory are used to examine high-pressure phases of solids. For the elemental semiconductors, as represented by Si, the high-pressure phases are examined in some detail, and particular attention is paid to the Si-VI orthorhombic (Cmca) structure which was resolved only very recently. For III-V semiconductors the optimization of the stru...
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متن کاملBand Structure, Metallization and Superconducting Transition of Group III-V Semiconductors AlP and AlAs under High Pressure
The results of a full potential linear muffin-tin orbital (FP-LMTO) study on the electronic properties of cubic zinc blende type group III-V semiconductors AlP and AlAs under pressure are presented. The equilibrium lattice constant, bulk modulus, pressure derivative of bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl and ...
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The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-D3H+ method are used together with the SMD and COSMO continuum solvation models to predict pKa values of pyridines, alcohols, phenols, benzoic acids, carboxylic acids, and phenols using isodesmic reactions and compared to published ab initio results. The pKa values of pyridines, alcohols, phenols, and benzoic acids ...
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ژورنال
عنوان ژورنال: The Open Condensed Matter Physics Journal
سال: 2010
ISSN: 1874-186X
DOI: 10.2174/1874186x01003010001