#### Pregled bibliografske jedinice broj: 301663

## Stability of high-pressure phases in II-VI semiconductors by a density functional lattice dynamics approach

Stability of high-pressure phases in II-VI semiconductors by a density functional lattice dynamics approach

*// Physical Review B - Condensed Matter and Materials Physics,*

**75**(2007), 17; 172103-1 (međunarodna recenzija, članak, znanstveni)

**Naslov**

Stability of high-pressure phases in II-VI semiconductors by a density functional lattice dynamics approach

**Autori**

Kirin, Davor ; Lukačević, Igor

**Izvornik**

Physical Review B - Condensed Matter and Materials Physics (1098-0121) **75**
(2007), 17;
172103-1

**Vrsta, podvrsta i kategorija rada**

Radovi u časopisima, članak, znanstveni

**Ključne riječi**

Phase transitions; high pressure; density functional calculations; II-VI semiconductors

**Sažetak**

Stability of the rocksalt structure with respect to the high-pressure Cmcm structure was investigated for several II-VI semiconductors ZnS, ZnSe, CdS, and CdSe. The lattice dynamics calculations reveal that the rocksalt structure is unstable with respect to the transversal acoustic mode at the Brillouin zone boundary. The phase transition is of the second order and is associated with cell doubling in the high-pressure Cmcm phase with frozen deformation. The present calculation gives the transition pressure more accurately than the classical method, which uses the common tangent. Since the volume change at the transition is very small or zero in all studied crystals, transitions were estimated from the pressure at which the frequency of the zone boundary transversal acoustic mode goes to zero. The observed pressures of the phase transitions in structural measurements were reproduced more accurately than in previous calculations and the difference between observed and calculated transition pressure is of the order of 1% to 8%.

**Izvorni jezik**

Engleski

**Znanstvena područja**

Fizika

**POVEZANOST RADA**

**Projekt / tema**

098-0982904-2898 - Fizika i primjena nanostruktura i volumne tvari (Mile Ivanda, )

**Ustanove**

Institut "Ruđer Bošković", Zagreb,

Sveučilište u Dubrovniku

**Autor s matičnim brojem:**

Davor Kirin, (20941)

Igor Lukačević, (254726)

#### Časopis indeksira:

- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus

#### Uključenost u ostale bibliografske baze podataka:

- CA Search (Chemical Abstracts)