High-pressure structural study of yttrium monochalcogenides from experiment and theory

G. Vaitheeswaran; V. Kanchana; Axel Svane; Niels Egede Christensen; Janus Staun Olsen; Jens-Erik Jørgensen; Leif Gerward

doi:10.1103/PhysRevB.83.184108

High-pressure structural study of yttrium monochalcogenides from experiment and theory

G. Vaitheeswaran , V. Kanchana, Axel Svane, Niels Egede Christensen, Janus Staun Olsen, Jens-Erik Jørgensen, Leif Gerward

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Abstract

High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82, and 67 GPa for YS, YSe, and YTe, respectively. First-principles total energy calculations are carried out using the full-potential linear muffin-tin orbital method. The calculated and measured lattice constants and bulk moduli are in good agrement. Under applied pressure, the yttrium monochalcogenides are predicted to undergo a structural transition. Assuming that the high-pressure phase corresponds to the CsCl crystal structure, transition pressures of 53, 36, and 14 GPa are found for YS, YSe, and YTe, respectively.

Original language	English
Journal	Physical Review B
Volume	83
Issue	18
Pages (from-to)	184108
Number of pages	8
ISSN	2469-9950
DOIs	https://doi.org/10.1103/PhysRevB.83.184108
Publication status	Published - 18 May 2011

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10.1103/PhysRevB.83.184108

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title = "High-pressure structural study of yttrium monochalcogenides from experiment and theory",

abstract = "High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82, and 67 GPa for YS, YSe, and YTe, respectively. First-principles total energy calculations are carried out using the full-potential linear muffin-tin orbital method. The calculated and measured lattice constants and bulk moduli are in good agrement. Under applied pressure, the yttrium monochalcogenides are predicted to undergo a structural transition. Assuming that the high-pressure phase corresponds to the CsCl crystal structure, transition pressures of 53, 36, and 14 GPa are found for YS, YSe, and YTe, respectively.",

author = "G. Vaitheeswaran and V. Kanchana and Axel Svane and Christensen, {Niels Egede} and Olsen, {Janus Staun} and Jens-Erik J{\o}rgensen and Leif Gerward",

year = "2011",

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doi = "10.1103/PhysRevB.83.184108",

language = "English",

volume = "83",

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journal = "Physical Review B",

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TY - JOUR

T1 - High-pressure structural study of yttrium monochalcogenides from experiment and theory

AU - Vaitheeswaran , G.

AU - Kanchana, V.

AU - Svane, Axel

AU - Christensen, Niels Egede

AU - Olsen, Janus Staun

AU - Jørgensen, Jens-Erik

AU - Gerward, Leif

PY - 2011/5/18

Y1 - 2011/5/18

N2 - High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82, and 67 GPa for YS, YSe, and YTe, respectively. First-principles total energy calculations are carried out using the full-potential linear muffin-tin orbital method. The calculated and measured lattice constants and bulk moduli are in good agrement. Under applied pressure, the yttrium monochalcogenides are predicted to undergo a structural transition. Assuming that the high-pressure phase corresponds to the CsCl crystal structure, transition pressures of 53, 36, and 14 GPa are found for YS, YSe, and YTe, respectively.

AB - High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82, and 67 GPa for YS, YSe, and YTe, respectively. First-principles total energy calculations are carried out using the full-potential linear muffin-tin orbital method. The calculated and measured lattice constants and bulk moduli are in good agrement. Under applied pressure, the yttrium monochalcogenides are predicted to undergo a structural transition. Assuming that the high-pressure phase corresponds to the CsCl crystal structure, transition pressures of 53, 36, and 14 GPa are found for YS, YSe, and YTe, respectively.

U2 - 10.1103/PhysRevB.83.184108

DO - 10.1103/PhysRevB.83.184108

M3 - Journal article

SN - 2469-9950

VL - 83

SP - 184108

JO - Physical Review B

JF - Physical Review B

IS - 18

ER -