TY - JOUR

T1 - High-pressure phases of sulfur

T2 - Topological analysis and crystal structure prediction

AU - Gavryushkin, Pavel N.

AU - Litasov, Konstantin D.

AU - Dobrosmislov, Sergey S.

AU - Popov, Zakhar I.

PY - 2017/7/1

Y1 - 2017/7/1

N2 - We apply density functional theory (DFT) and evolutionary structure prediction algorithms to study the high-pressure behavior of sulfur above 100 GPa. Based on DFT calculations, we determined the energetic relations between experimentally observed S-III, S-V, and β-Po structures. S-V is found to be unstable and transforms to S-III under optimization. The second order character of transformation from S-III to β-Po is theoretically justified and calculations yield a pressure of about 250 GPa. β-Po structure is not stable in trigonal symmetry below 250 GPa and spontaneously transforms into a monoclinic structure identical to S-III. The calculations yield pressures of 333 and 460 GPa for the transitions from β-Po to simple cubic (sc) and from simple cubic to body centered cubic (bcc) structures of sulfur, respectively.

AB - We apply density functional theory (DFT) and evolutionary structure prediction algorithms to study the high-pressure behavior of sulfur above 100 GPa. Based on DFT calculations, we determined the energetic relations between experimentally observed S-III, S-V, and β-Po structures. S-V is found to be unstable and transforms to S-III under optimization. The second order character of transformation from S-III to β-Po is theoretically justified and calculations yield a pressure of about 250 GPa. β-Po structure is not stable in trigonal symmetry below 250 GPa and spontaneously transforms into a monoclinic structure identical to S-III. The calculations yield pressures of 333 and 460 GPa for the transitions from β-Po to simple cubic (sc) and from simple cubic to body centered cubic (bcc) structures of sulfur, respectively.

KW - crystal structure

KW - density functional theory

KW - high pressure

KW - phases

KW - sulfur

KW - AUGMENTED-WAVE METHOD

KW - PHYSICAL-PROPERTIES

KW - USPEX

KW - X-RAY-DIFFRACTION

KW - SUPERCONDUCTING PROPERTIES

KW - GPA

KW - POLONIUM

UR - http://www.scopus.com/inward/record.url?scp=85017634913&partnerID=8YFLogxK

U2 - 10.1002/pssb.201600857

DO - 10.1002/pssb.201600857

M3 - Article

AN - SCOPUS:85017634913

VL - 254

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 7

M1 - 1600857

ER -