Electronic structure and physical properties of the spinel-type phase of BeP{sub 2}N{sub 4} from all-electron density functional calculations

Journal Article · Fri Apr 15 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.83.155109· OSTI ID:21538284

Ching, W Y; Aryal, Sitram; Rulis, Paul ^[1]; Schnick, Wolfgang ^[2]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
2. Department of Chemistry, University of Munich (LMU), D-81377 Munich (Germany)

Using density-functional-theory-based ab initio methods, the electronic structure and physical properties of the newly synthesized nitride BeP{sub 2}N{sub 4} with a phenakite-type structure and the predicted high-pressure spinel phase of BeP{sub 2}N{sub 4} are studied in detail. It is shown that both polymorphs are wide band-gap semiconductors with relatively small electron effective masses at the conduction-band minima. The spinel-type phase is more covalently bonded due to the increased number of P-N bonds for P at the octahedral sites. Calculations of mechanical properties indicate that the spinel-type polymorph is a promising superhard material with notably large bulk, shear, and Young's moduli. Also calculated are the Be K, P K, P L{sub 3}, and N K edges of the electron energy-loss near-edge structure for both phases. They show marked differences because of the different local environments of the atoms in the two crystalline polymorphs. These differences will be very useful for the experimental identification of the products of high-pressure syntheses targeting the predicted spinel-type phase of BeP{sub 2}N{sub 4}.

• OSTI ID: 21538284
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 15; Other Information: DOI: 10.1103/PhysRevB.83.155109; (c) 2011 American Institute of Physics; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ATOMS
BERYLLIUM COMPOUNDS
DENSITY FUNCTIONAL METHOD
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ELECTRONS
ENERGY LOSSES
MASS
MECHANICAL PROPERTIES
NITROGEN COMPOUNDS
PHOSPHORUS COMPOUNDS
PHYSICAL PROPERTIES
PRESSURE RANGE GIGA PA
SEMICONDUCTOR MATERIALS
SPINELS
SYNTHESIS
ALKALINE EARTH METAL COMPOUNDS
CALCULATION METHODS
ELEMENTARY PARTICLES
FERMIONS
LEPTONS
LOSSES
MATERIALS
MINERALS
OXIDE MINERALS
PRESSURE RANGE
VARIATIONAL METHODS